(3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide

C22H22ClFN2O4S — CID 92708715

IUPAC(3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide
SMILESC[C@@H](CC(=O)Nc1ccc(F)cc1Cl)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1
InChIInChI=1S/C22H22ClFN2O4S/c1-13(10-21(27)25-19-6-4-16(24)12-18(19)23)31(29,30)17-5-7-20-15(11-17)8-9-26(20)22(28)14-2-3-14/h4-7,11-14H,2-3,8-10H2,1H3,(H,25,27)/t13-/m0/s1
InChIKeyLRNPCOLWELIDSV-ZDUSSCGKSA-N
MW464.95 g/mol
LogP3.97
Rot. Bonds6

About (3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide

(3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide (PubChem CID 92708715) has the molecular formula C22H22ClFN2O4S and a molecular weight of 464.95 g/mol. Its IUPAC name is (3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide.

Molecular Properties

Compound Name(3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide
PubChem CID92708715
Molecular FormulaC22H22ClFN2O4S
Molecular Weight464.95 g/mol
Exact Mass464.10
IUPAC Name(3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide
SMILESC[C@@H](CC(=O)Nc1ccc(F)cc1Cl)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1
InChIInChI=1S/C22H22ClFN2O4S/c1-13(10-21(27)25-19-6-4-16(24)12-18(19)23)31(29,30)17-5-7-20-15(11-17)8-9-26(20)22(28)14-2-3-14/h4-7,11-14H,2-3,8-10H2,1H3,(H,25,27)/t13-/m0/s1
InChIKeyLRNPCOLWELIDSV-ZDUSSCGKSA-N
XLogP3.97
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide 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

(3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide
CID 92708697
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(2-chlorophenyl)butanamide
CID 46276882
(3S)-N-cyclooctyl-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide
CID 92708682
(3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-methylbutan-2-yl)butanamide
CID 92708703
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(4-chloro-2-methylphenyl)butanamide
CID 20914862
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-chloro-4-fluorophenyl)butanamide
CID 46276873
(3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide
CID 92708708
(3R)-N-(4-acetamidophenyl)-3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]butanamide
CID 92742849
(3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 92708699
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(4-methoxyphenyl)butanamide
CID 20914857
3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-ethyl-N-phenylbutanamide
CID 20950710
N-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-3-(4-fluorophenyl)butanamide
CID 110312996

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide?
The IUPAC name of (3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide (CID 92708715) is (3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide.
What is the SMILES notation for (3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide?
The canonical SMILES for (3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide is C[C@@H](CC(=O)Nc1ccc(F)cc1Cl)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1.
What is the InChIKey of (3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide?
The InChIKey is LRNPCOLWELIDSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22ClFN2O4S/c1-13(10-21(27)25-19-6-4-16(24)12-18(19)23)31(29,30)17-5-7-20-15(11-17)8-9-26(20)22(28)14-2-3-14/h4-7,11-14H,2-3,8-10H2,1H3,(H,25,27)/t13-/m0/s1.
What are the key properties of (3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide?
(3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide has a molecular weight of 464.95 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide is sourced from PubChem (CID 92708715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).