N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

C23H28ClN3O5S — CID 55329184

IUPACN-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)C(C)C)cc1
InChIInChI=1S/C23H28ClN3O5S/c1-15(2)21(26-22(28)16-6-9-18(32-3)10-7-16)23(29)25-17-8-11-19(24)20(14-17)33(30,31)27-12-4-5-13-27/h6-11,14-15,21H,4-5,12-13H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyYAINKCNQRZMEBI-UHFFFAOYSA-N
MW494.01 g/mol
LogP3.53
Rot. Bonds8

About N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (PubChem CID 55329184) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
PubChem CID55329184
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC NameN-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)C(C)C)cc1
InChIInChI=1S/C23H28ClN3O5S/c1-15(2)21(26-22(28)16-6-9-18(32-3)10-7-16)23(29)25-17-8-11-19(24)20(14-17)33(30,31)27-12-4-5-13-27/h6-11,14-15,21H,4-5,12-13H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyYAINKCNQRZMEBI-UHFFFAOYSA-N
XLogP3.53
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7742149
4-methoxy-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]benzamide
CID 46535547
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013311
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013312
N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 42909230
4-chloro-N-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7959660
4-chloro-N-[(2S)-3-methylbutan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8923234
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 55874596
N-[1-(3-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 78630333
4-chloro-N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18160175
4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide
CID 55350678

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (CID 55329184) is N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)C(C)C)cc1.
What is the InChIKey of N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The InChIKey is YAINKCNQRZMEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-15(2)21(26-22(28)16-6-9-18(32-3)10-7-16)23(29)25-17-8-11-19(24)20(14-17)33(30,31)27-12-4-5-13-27/h6-11,14-15,21H,4-5,12-13H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide has a molecular weight of 494.01 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 55329184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).