2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide

C30H36ClN3O5S — CID 133225623

IUPAC2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O5S/c1-6-22(3)32-30(36)23(4)33(19-24-11-10-12-25(31)18-24)29(35)20-34(27-17-21(2)15-16-28(27)39-5)40(37,38)26-13-8-7-9-14-26/h7-18,22-23H,6,19-20H2,1-5H3,(H,32,36)
InChIKeyZVCQWSLUCKALOW-UHFFFAOYSA-N
MW586.15 g/mol
LogP5.18
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 133225623) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
PubChem CID133225623
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O5S/c1-6-22(3)32-30(36)23(4)33(19-24-11-10-12-25(31)18-24)29(35)20-34(27-17-21(2)15-16-28(27)39-5)40(37,38)26-13-8-7-9-14-26/h7-18,22-23H,6,19-20H2,1-5H3,(H,32,36)
InChIKeyZVCQWSLUCKALOW-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

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 125099220
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125110847
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125109831
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132625996
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100542707
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132750732
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100592577
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125112766
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100577248
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125109409
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125065206
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133201361

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 133225623) is 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is ZVCQWSLUCKALOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-6-22(3)32-30(36)23(4)33(19-24-11-10-12-25(31)18-24)29(35)20-34(27-17-21(2)15-16-28(27)39-5)40(37,38)26-13-8-7-9-14-26/h7-18,22-23H,6,19-20H2,1-5H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide 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 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 133225623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).