2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide

C32H36BrCl2N3O5S — CID 132647500

IUPAC2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C32H36BrCl2N3O5S/c1-4-29(32(40)36-22-8-5-6-9-22)37(19-25-27(34)10-7-11-28(25)35)31(39)20-38(23-14-12-21(2)13-15-23)44(41,42)24-16-17-30(43-3)26(33)18-24/h7,10-18,22,29H,4-6,8-9,19-20H2,1-3H3,(H,36,40)
InChIKeyUZFGPGGGUFFIGU-UHFFFAOYSA-N
MW725.53 g/mol
LogP7.13
Rot. Bonds12

About 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide

2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132647500) has the molecular formula C32H36BrCl2N3O5S and a molecular weight of 725.53 g/mol. Its IUPAC name is 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132647500
Molecular FormulaC32H36BrCl2N3O5S
Molecular Weight725.53 g/mol
Exact Mass723.09
IUPAC Name2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C32H36BrCl2N3O5S/c1-4-29(32(40)36-22-8-5-6-9-22)37(19-25-27(34)10-7-11-28(25)35)31(39)20-38(23-14-12-21(2)13-15-23)44(41,42)24-16-17-30(43-3)26(33)18-24/h7,10-18,22,29H,4-6,8-9,19-20H2,1-3H3,(H,36,40)
InChIKeyUZFGPGGGUFFIGU-UHFFFAOYSA-N
XLogP7.13
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.53
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100585198
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132645424
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100531935
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 132644511
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132645855
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125094232
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132644316
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132643043
N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132647006
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100583849
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100583409
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132645982

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132647500) is 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is UZFGPGGGUFFIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrCl2N3O5S/c1-4-29(32(40)36-22-8-5-6-9-22)37(19-25-27(34)10-7-11-28(25)35)31(39)20-38(23-14-12-21(2)13-15-23)44(41,42)24-16-17-30(43-3)26(33)18-24/h7,10-18,22,29H,4-6,8-9,19-20H2,1-3H3,(H,36,40).
What are the key properties of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 725.53 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132647500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).