(2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane

C38H40F4N6O5S2 — CID 159568850

IUPAC(2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)CS(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc(C2CC2)nc1)c1ccc(C2CC2)nc1.S
InChIInChI=1S/C38H38F4N6O5S.H2S/c1-47(31-7-9-33(43-19-31)24-3-4-24)36(49)26(11-22-12-27(39)17-28(40)13-22)21-54(52,53)46-38(51)45-35(16-23-14-29(41)18-30(42)15-23)37(50)48(2)32-8-10-34(44-20-32)25-5-6-25;/h7-10,12-15,17-20,24-26,35H,3-6,11,16,21H2,1-2H3,(H2,45,46,51);1H2/t26-,35+;/m1./s1
InChIKeyMHOCJGMRBWGNJT-GXQUOTDVSA-N
MW800.90 g/mol
LogP5.63
Rot. Bonds14

About (2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane

(2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane (PubChem CID 159568850) has the molecular formula C38H40F4N6O5S2 and a molecular weight of 800.90 g/mol. Its IUPAC name is (2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane.

Molecular Properties

Compound Name(2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane
PubChem CID159568850
Molecular FormulaC38H40F4N6O5S2
Molecular Weight800.90 g/mol
Exact Mass800.24
IUPAC Name(2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)CS(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc(C2CC2)nc1)c1ccc(C2CC2)nc1.S
InChIInChI=1S/C38H38F4N6O5S.H2S/c1-47(31-7-9-33(43-19-31)24-3-4-24)36(49)26(11-22-12-27(39)17-28(40)13-22)21-54(52,53)46-38(51)45-35(16-23-14-29(41)18-30(42)15-23)37(50)48(2)32-8-10-34(44-20-32)25-5-6-25;/h7-10,12-15,17-20,24-26,35H,3-6,11,16,21H2,1-2H3,(H2,45,46,51);1H2/t26-,35+;/m1./s1
InChIKeyMHOCJGMRBWGNJT-GXQUOTDVSA-N
XLogP5.63
TPSA141.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.90
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 122523356
(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 134338303
(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide
CID 134338294
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 118038284
(2S)-2-(benzenesulfonylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-methylpropanamide
CID 122523334
(2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane
CID 159913639
N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 118037718
3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 118037987
1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide
CID 134344846
(2S)-3-(3,5-difluorophenyl)-N-methyl-2-(methylamino)-N-quinoxalin-6-ylpropanamide
CID 122647583
N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide
CID 145175384
(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide
CID 134371532

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane?
The IUPAC name of (2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane (CID 159568850) is (2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane.
What is the SMILES notation for (2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane?
The canonical SMILES for (2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)CS(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc(C2CC2)nc1)c1ccc(C2CC2)nc1.S.
What is the InChIKey of (2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane?
The InChIKey is MHOCJGMRBWGNJT-GXQUOTDVSA-N. The full InChI is InChI=1S/C38H38F4N6O5S.H2S/c1-47(31-7-9-33(43-19-31)24-3-4-24)36(49)26(11-22-12-27(39)17-28(40)13-22)21-54(52,53)46-38(51)45-35(16-23-14-29(41)18-30(42)15-23)37(50)48(2)32-8-10-34(44-20-32)25-5-6-25;/h7-10,12-15,17-20,24-26,35H,3-6,11,16,21H2,1-2H3,(H2,45,46,51);1H2/t26-,35+;/m1./s1.
What are the key properties of (2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane?
(2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane has a molecular weight of 800.90 g/mol, XLogP of 5.63, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane is sourced from PubChem (CID 159568850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).