N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide

C21H21ClN2O4S3 — CID 23099783

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H21ClN2O4S3/c1-13-11-18(19(28-3)12-17(13)22)23-21(25)14(2)30-16-8-6-15(7-9-16)24-31(26,27)20-5-4-10-29-20/h4-12,14,24H,1-3H3,(H,23,25)
InChIKeyUGTZWUJBXBGNEN-UHFFFAOYSA-N
MW497.06 g/mol
LogP5.64
Rot. Bonds8

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide (PubChem CID 23099783) has the molecular formula C21H21ClN2O4S3 and a molecular weight of 497.06 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide
PubChem CID23099783
Molecular FormulaC21H21ClN2O4S3
Molecular Weight497.06 g/mol
Exact Mass496.04
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H21ClN2O4S3/c1-13-11-18(19(28-3)12-17(13)22)23-21(25)14(2)30-16-8-6-15(7-9-16)24-31(26,27)20-5-4-10-29-20/h4-12,14,24H,1-3H3,(H,23,25)
InChIKeyUGTZWUJBXBGNEN-UHFFFAOYSA-N
XLogP5.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide
CID 23098244
N-(2-chlorophenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide
CID 22782899
N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide
CID 23098743
(2S)-2-(4-acetamidophenyl)sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 8948763
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 23914557
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 84919661
N-(3-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide
CID 22779737
N-(4-chloro-2-methoxy-5-methylphenyl)thiophene-2-sulfonamide
CID 8523500
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 24500487
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 24680298
N-[4-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22780210
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanamide
CID 36749120

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide (CID 23099783) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide is COc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1ccc(NS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide?
The InChIKey is UGTZWUJBXBGNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S3/c1-13-11-18(19(28-3)12-17(13)22)23-21(25)14(2)30-16-8-6-15(7-9-16)24-31(26,27)20-5-4-10-29-20/h4-12,14,24H,1-3H3,(H,23,25).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide has a molecular weight of 497.06 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide is sourced from PubChem (CID 23099783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).