N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide

C28H31ClFN3O7S2 — CID 43900103

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C28H31ClFN3O7S2/c1-39-26-14-12-23(18-27(26)40-2)42(37,38)33(21-9-13-25(30)24(29)17-21)19-28(34)31-20-7-10-22(11-8-20)41(35,36)32-15-5-3-4-6-16-32/h7-14,17-18H,3-6,15-16,19H2,1-2H3,(H,31,34)
InChIKeyXTOZNXWZGRQJBQ-UHFFFAOYSA-N
MW640.16 g/mol
LogP4.89
Rot. Bonds10

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (PubChem CID 43900103) has the molecular formula C28H31ClFN3O7S2 and a molecular weight of 640.16 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
PubChem CID43900103
Molecular FormulaC28H31ClFN3O7S2
Molecular Weight640.16 g/mol
Exact Mass639.13
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C28H31ClFN3O7S2/c1-39-26-14-12-23(18-27(26)40-2)42(37,38)33(21-9-13-25(30)24(29)17-21)19-28(34)31-20-7-10-22(11-8-20)41(35,36)32-15-5-3-4-6-16-32/h7-14,17-18H,3-6,15-16,19H2,1-2H3,(H,31,34)
InChIKeyXTOZNXWZGRQJBQ-UHFFFAOYSA-N
XLogP4.89
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.16
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 43898819
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43901000
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide
CID 43900921
N-(4-chlorophenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126143002
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 43899720
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3952309
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 4164776
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4268045
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 3655318
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43905601
2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 51344518
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43899535

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (CID 43900103) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The InChIKey is XTOZNXWZGRQJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN3O7S2/c1-39-26-14-12-23(18-27(26)40-2)42(37,38)33(21-9-13-25(30)24(29)17-21)19-28(34)31-20-7-10-22(11-8-20)41(35,36)32-15-5-3-4-6-16-32/h7-14,17-18H,3-6,15-16,19H2,1-2H3,(H,31,34).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide has a molecular weight of 640.16 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide is sourced from PubChem (CID 43900103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).