2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide

C28H23Cl2F2N3O2S — CID 90780811

IUPAC2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide
SMILESN#CC1(NC(=O)[C@H](Cc2c(F)cccc2F)NC(=O)c2ccc(-c3ccccc3Cl)cc2Cl)CCSCC1
InChIInChI=1S/C28H23Cl2F2N3O2S/c29-21-5-2-1-4-18(21)17-8-9-19(22(30)14-17)26(36)34-25(15-20-23(31)6-3-7-24(20)32)27(37)35-28(16-33)10-12-38-13-11-28/h1-9,14,25H,10-13,15H2,(H,34,36)(H,35,37)/t25-/m0/s1
InChIKeyXAFFBONUSTYTHE-VWLOTQADSA-N
MW574.48 g/mol
LogP6.19
Rot. Bonds7

About 2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide

2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 90780811) has the molecular formula C28H23Cl2F2N3O2S and a molecular weight of 574.48 g/mol. Its IUPAC name is 2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide
PubChem CID90780811
Molecular FormulaC28H23Cl2F2N3O2S
Molecular Weight574.48 g/mol
Exact Mass573.09
IUPAC Name2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide
SMILESN#CC1(NC(=O)[C@H](Cc2c(F)cccc2F)NC(=O)c2ccc(-c3ccccc3Cl)cc2Cl)CCSCC1
InChIInChI=1S/C28H23Cl2F2N3O2S/c29-21-5-2-1-4-18(21)17-8-9-19(22(30)14-17)26(36)34-25(15-20-23(31)6-3-7-24(20)32)27(37)35-28(16-33)10-12-38-13-11-28/h1-9,14,25H,10-13,15H2,(H,34,36)(H,35,37)/t25-/m0/s1
InChIKeyXAFFBONUSTYTHE-VWLOTQADSA-N
XLogP6.19
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.48
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[4-[[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid
CID 91592570
6-(2-chlorophenyl)-N-[(2S)-1-[(4-cyano-1-ethylpiperidin-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 67070188
2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide
CID 94797656
3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
CID 129164755
N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 87221091
2-(2-chloro-6-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]acetamide
CID 111484750
(2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide
CID 96533567
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302
2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103764911
(2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide
CID 162650012
4-(2-chlorophenyl)-N-[3-(2,6-difluorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]amino]propan-2-yl]benzamide
CID 10009547
3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide
CID 106547570

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide (CID 90780811) is 2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide is N#CC1(NC(=O)[C@H](Cc2c(F)cccc2F)NC(=O)c2ccc(-c3ccccc3Cl)cc2Cl)CCSCC1.
What is the InChIKey of 2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is XAFFBONUSTYTHE-VWLOTQADSA-N. The full InChI is InChI=1S/C28H23Cl2F2N3O2S/c29-21-5-2-1-4-18(21)17-8-9-19(22(30)14-17)26(36)34-25(15-20-23(31)6-3-7-24(20)32)27(37)35-28(16-33)10-12-38-13-11-28/h1-9,14,25H,10-13,15H2,(H,34,36)(H,35,37)/t25-/m0/s1.
What are the key properties of 2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide?
2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 574.48 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 90780811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).