N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide

C30H36ClN3O5S — CID 133225724

IUPACN-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H36ClN3O5S/c1-6-22(3)32-30(36)23(4)33(19-24-8-7-9-25(31)18-24)29(35)20-34(26-12-10-21(2)11-13-26)40(37,38)28-16-14-27(39-5)15-17-28/h7-18,22-23H,6,19-20H2,1-5H3,(H,32,36)
InChIKeyZGRNDAPKGDFSMO-UHFFFAOYSA-N
MW586.15 g/mol
LogP5.18
Rot. Bonds12

About N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide

N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide (PubChem CID 133225724) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
PubChem CID133225724
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC NameN-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H36ClN3O5S/c1-6-22(3)32-30(36)23(4)33(19-24-8-7-9-25(31)18-24)29(35)20-34(26-12-10-21(2)11-13-26)40(37,38)28-16-14-27(39-5)15-17-28/h7-18,22-23H,6,19-20H2,1-5H3,(H,32,36)
InChIKeyZGRNDAPKGDFSMO-UHFFFAOYSA-N
XLogP5.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.15
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125108877
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125111993
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100536040
N-butan-2-yl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133225651
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 133225648
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 100613852
(2S)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125092063
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100544752
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125093030
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125096818
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
CID 133225723
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133225808

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide (CID 133225724) is N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?
The InChIKey is ZGRNDAPKGDFSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-6-22(3)32-30(36)23(4)33(19-24-8-7-9-25(31)18-24)29(35)20-34(26-12-10-21(2)11-13-26)40(37,38)28-16-14-27(39-5)15-17-28/h7-18,22-23H,6,19-20H2,1-5H3,(H,32,36).
What are the key properties of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide has a molecular weight of 586.15 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 133225724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).