N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide

C16H19ClN2O3S3 — CID 15989595

IUPACN-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCSCCC(NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C16H19ClN2O3S3/c1-11-5-6-12(10-13(11)17)18-16(20)14(7-9-23-2)19-25(21,22)15-4-3-8-24-15/h3-6,8,10,14,19H,7,9H2,1-2H3,(H,18,20)
InChIKeyDTOSQQQBMWFNRQ-UHFFFAOYSA-N
MW418.99 g/mol
LogP3.75
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide

N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide (PubChem CID 15989595) has the molecular formula C16H19ClN2O3S3 and a molecular weight of 418.99 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
PubChem CID15989595
Molecular FormulaC16H19ClN2O3S3
Molecular Weight418.99 g/mol
Exact Mass418.02
IUPAC NameN-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCSCCC(NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C16H19ClN2O3S3/c1-11-5-6-12(10-13(11)17)18-16(20)14(7-9-23-2)19-25(21,22)15-4-3-8-24-15/h3-6,8,10,14,19H,7,9H2,1-2H3,(H,18,20)
InChIKeyDTOSQQQBMWFNRQ-UHFFFAOYSA-N
XLogP3.75
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 126458163
N-(3-chloro-2-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22430597
(2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 92656215
N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 43004618
N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 24686272
3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 19032733
N-(3-chlorophenyl)-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 15995135
(2R)-N-(3-fluoro-4-methylphenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 40644975
(2S)-N-(3,5-dimethylphenyl)-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 92726709
N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745682
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2410695
4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide
CID 24647982

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide (CID 15989595) is N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide is CSCCC(NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The InChIKey is DTOSQQQBMWFNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S3/c1-11-5-6-12(10-13(11)17)18-16(20)14(7-9-23-2)19-25(21,22)15-4-3-8-24-15/h3-6,8,10,14,19H,7,9H2,1-2H3,(H,18,20).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide?
N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide has a molecular weight of 418.99 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 15989595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).