(2S)-N-(1-benzothiophen-5-yl)-2-[(3-chlorophenyl)sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide

C25H21ClF2N4O4S2 — CID 134371507

IUPAC(2S)-N-(1-benzothiophen-5-yl)-2-[(3-chlorophenyl)sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)Nc1cccc(Cl)c1)c1ccc2sccc2c1
InChIInChI=1S/C25H21ClF2N4O4S2/c1-32(21-5-6-23-16(12-21)7-8-37-23)24(33)22(11-15-9-18(27)14-19(28)10-15)29-25(34)31-38(35,36)30-20-4-2-3-17(26)13-20/h2-10,12-14,22,30H,11H2,1H3,(H2,29,31,34)/t22-/m0/s1
InChIKeyJQOYIKLYNCKPRF-QFIPXVFZSA-N
MW579.05 g/mol
LogP5.06
Rot. Bonds8

About (2S)-N-(1-benzothiophen-5-yl)-2-[(3-chlorophenyl)sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide

(2S)-N-(1-benzothiophen-5-yl)-2-[(3-chlorophenyl)sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide (PubChem CID 134371507) has the molecular formula C25H21ClF2N4O4S2 and a molecular weight of 579.05 g/mol. Its IUPAC name is (2S)-N-(1-benzothiophen-5-yl)-2-[(3-chlorophenyl)sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1-benzothiophen-5-yl)-2-[(3-chlorophenyl)sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide
PubChem CID134371507
Molecular FormulaC25H21ClF2N4O4S2
Molecular Weight579.05 g/mol
Exact Mass578.07
IUPAC Name(2S)-N-(1-benzothiophen-5-yl)-2-[(3-chlorophenyl)sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)Nc1cccc(Cl)c1)c1ccc2sccc2c1
InChIInChI=1S/C25H21ClF2N4O4S2/c1-32(21-5-6-23-16(12-21)7-8-37-23)24(33)22(11-15-9-18(27)14-19(28)10-15)29-25(34)31-38(35,36)30-20-4-2-3-17(26)13-20/h2-10,12-14,22,30H,11H2,1H3,(H2,29,31,34)/t22-/m0/s1
InChIKeyJQOYIKLYNCKPRF-QFIPXVFZSA-N
XLogP5.06
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.05
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoro-2,3-dihydroindol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 134371502
N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide
CID 145175486
1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide
CID 134338291
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 118038284
(2S)-N-(4-methoxyphenyl)-N-methyl-2-(naphthalen-2-ylsulfamoylcarbamoylamino)-3-phenylpropanamide
CID 122648220
3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 118037987
N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide
CID 145175384
N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 118037718
(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
(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 122523356
(2S)-2-(benzenesulfonylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-methylpropanamide
CID 122523334
3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]benzene-1,3-dicarboxamide;3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]benzene-1,3-dicarboxamide;(2S)-2-[[2-[5-chloro-3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[2-[5-chloro-3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 159272785

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzothiophen-5-yl)-2-[(3-chlorophenyl)sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide?
The IUPAC name of (2S)-N-(1-benzothiophen-5-yl)-2-[(3-chlorophenyl)sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide (CID 134371507) is (2S)-N-(1-benzothiophen-5-yl)-2-[(3-chlorophenyl)sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-N-(1-benzothiophen-5-yl)-2-[(3-chlorophenyl)sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide?
The canonical SMILES for (2S)-N-(1-benzothiophen-5-yl)-2-[(3-chlorophenyl)sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)Nc1cccc(Cl)c1)c1ccc2sccc2c1.
What is the InChIKey of (2S)-N-(1-benzothiophen-5-yl)-2-[(3-chlorophenyl)sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide?
The InChIKey is JQOYIKLYNCKPRF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21ClF2N4O4S2/c1-32(21-5-6-23-16(12-21)7-8-37-23)24(33)22(11-15-9-18(27)14-19(28)10-15)29-25(34)31-38(35,36)30-20-4-2-3-17(26)13-20/h2-10,12-14,22,30H,11H2,1H3,(H2,29,31,34)/t22-/m0/s1.
What are the key properties of (2S)-N-(1-benzothiophen-5-yl)-2-[(3-chlorophenyl)sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide?
(2S)-N-(1-benzothiophen-5-yl)-2-[(3-chlorophenyl)sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide has a molecular weight of 579.05 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-benzothiophen-5-yl)-2-[(3-chlorophenyl)sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide is sourced from PubChem (CID 134371507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).