4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide

C26H29ClN2O3S — CID 93486320

IUPAC4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide
SMILESCc1ccc([C@H](NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c2ccccc2)cc1
InChIInChI=1S/C26H29ClN2O3S/c1-19-11-14-22(15-12-19)26(21-8-5-4-6-9-21)28-25(30)10-7-17-29(33(3,31)32)24-18-23(27)16-13-20(24)2/h4-6,8-9,11-16,18,26H,7,10,17H2,1-3H3,(H,28,30)/t26-/m1/s1
InChIKeyKIPFTRJJUCICIX-AREMUKBSSA-N
MW485.05 g/mol
LogP5.41
Rot. Bonds9

About 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide (PubChem CID 93486320) has the molecular formula C26H29ClN2O3S and a molecular weight of 485.05 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide.

Molecular Properties

Compound Name4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide
PubChem CID93486320
Molecular FormulaC26H29ClN2O3S
Molecular Weight485.05 g/mol
Exact Mass484.16
IUPAC Name4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide
SMILESCc1ccc([C@H](NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c2ccccc2)cc1
InChIInChI=1S/C26H29ClN2O3S/c1-19-11-14-22(15-12-19)26(21-8-5-4-6-9-21)28-25(30)10-7-17-29(33(3,31)32)24-18-23(27)16-13-20(24)2/h4-6,8-9,11-16,18,26H,7,10,17H2,1-3H3,(H,28,30)/t26-/m1/s1
InChIKeyKIPFTRJJUCICIX-AREMUKBSSA-N
XLogP5.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.05
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)-phenylmethyl]butanamide
CID 133186861
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide
CID 43885295
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide
CID 28579235
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)ethyl]butanamide
CID 43905455
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 21173577
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130770
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30305110
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165481
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 43904618
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43885253
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-ethylsulfanylphenyl)butanamide
CID 43909078
N-benzhydryl-4-(N-methylsulfonylanilino)butanamide
CID 9173073

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide?
The IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide (CID 93486320) is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide.
What is the SMILES notation for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide?
The canonical SMILES for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide is Cc1ccc([C@H](NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c2ccccc2)cc1.
What is the InChIKey of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide?
The InChIKey is KIPFTRJJUCICIX-AREMUKBSSA-N. The full InChI is InChI=1S/C26H29ClN2O3S/c1-19-11-14-22(15-12-19)26(21-8-5-4-6-9-21)28-25(30)10-7-17-29(33(3,31)32)24-18-23(27)16-13-20(24)2/h4-6,8-9,11-16,18,26H,7,10,17H2,1-3H3,(H,28,30)/t26-/m1/s1.
What are the key properties of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide?
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide has a molecular weight of 485.05 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide is sourced from PubChem (CID 93486320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).