(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,5-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide

C24H18F4N4O4S2 — CID 118038407

IUPAC(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,5-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)c1cc(F)ccc1F)c1ccc2scnc2c1
InChIInChI=1S/C24H18F4N4O4S2/c1-32(17-3-5-21-19(11-17)29-12-37-21)23(33)20(8-13-6-15(26)9-16(27)7-13)30-24(34)31-38(35,36)22-10-14(25)2-4-18(22)28/h2-7,9-12,20H,8H2,1H3,(H2,30,31,34)/t20-/m0/s1
InChIKeyCYZLZUATZKBWAX-FQEVSTJZSA-N
MW566.56 g/mol
LogP4.11
Rot. Bonds7

About (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,5-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,5-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide (PubChem CID 118038407) has the molecular formula C24H18F4N4O4S2 and a molecular weight of 566.56 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,5-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,5-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
PubChem CID118038407
Molecular FormulaC24H18F4N4O4S2
Molecular Weight566.56 g/mol
Exact Mass566.07
IUPAC Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,5-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)c1cc(F)ccc1F)c1ccc2scnc2c1
InChIInChI=1S/C24H18F4N4O4S2/c1-32(17-3-5-21-19(11-17)29-12-37-21)23(33)20(8-13-6-15(26)9-16(27)7-13)30-24(34)31-38(35,36)22-10-14(25)2-4-18(22)28/h2-7,9-12,20H,8H2,1H3,(H2,30,31,34)/t20-/m0/s1
InChIKeyCYZLZUATZKBWAX-FQEVSTJZSA-N
XLogP4.11
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(1S)-1-{[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamoyl}-2-phenylethyl]-3-phenyl-2-(phenylmethane)sulfonamidopropanamide
CID 23644680
N6-[N-(methoxycarbonyl)-beta-phenyl-L-phenylalanyl]-N2-(1,3-benzothiazol-6-ylsulfonyl)-N2-[(3,3-difluorocyclobutyl)methyl]-5,5-difluoro-L-lysinamide
CID 68044431
US10173991, Example 576
CID 137394665
(2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-ethanesulfonamido-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646614
1-Benzothiazol-5-yl-3-{1-[3-(3-isopropyl-ureido)-benzyl]-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl}-urea
CID 10674056
(2S)-N-[1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11181148
(3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 44589986
3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-prop-2-ynylbenzene-1,3-dicarboxamide
CID 168291101
N3-[(1S)-2-[1,3-benzothiazol-5-yl(methyl)amino]-1-benzyl-2-oxo-ethyl]-N1-(4-fluorophenyl)benzene-1,3-dicarboxamide
CID 162351444
N3-[(1S)-2-[1,3-benzothiazol-5-yl(methyl)amino]-1-benzyl-2-oxo-ethyl]-N1-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 162351445
N3-[(1S)-2-[1,3-benzothiazol-5-yl(methyl)amino]-1-benzyl-2-oxo-ethyl]-N1-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 162351447
US10035760, Example ZY-17
CID 118037717

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,5-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,5-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide (CID 118038407) is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,5-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,5-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,5-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)c1cc(F)ccc1F)c1ccc2scnc2c1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,5-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide?
The InChIKey is CYZLZUATZKBWAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H18F4N4O4S2/c1-32(17-3-5-21-19(11-17)29-12-37-21)23(33)20(8-13-6-15(26)9-16(27)7-13)30-24(34)31-38(35,36)22-10-14(25)2-4-18(22)28/h2-7,9-12,20H,8H2,1H3,(H2,30,31,34)/t20-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,5-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide?
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,5-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide has a molecular weight of 566.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,5-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide is sourced from PubChem (CID 118038407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).