2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

C24H32ClN3O5S — CID 132728415

IUPAC2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN3O5S/c1-6-22(24(30)26-17(2)3)28(15-18-7-11-20(33-5)12-8-18)23(29)16-27(4)34(31,32)21-13-9-19(25)10-14-21/h7-14,17,22H,6,15-16H2,1-5H3,(H,26,30)
InChIKeyWWELLKUPAQYDED-UHFFFAOYSA-N
MW510.06 g/mol
LogP3.30
Rot. Bonds11

About 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132728415) has the molecular formula C24H32ClN3O5S and a molecular weight of 510.06 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132728415
Molecular FormulaC24H32ClN3O5S
Molecular Weight510.06 g/mol
Exact Mass509.18
IUPAC Name2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN3O5S/c1-6-22(24(30)26-17(2)3)28(15-18-7-11-20(33-5)12-8-18)23(29)16-27(4)34(31,32)21-13-9-19(25)10-14-21/h7-14,17,22H,6,15-16H2,1-5H3,(H,26,30)
InChIKeyWWELLKUPAQYDED-UHFFFAOYSA-N
XLogP3.30
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.06
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100508083
(2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide
CID 100733124
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125098169
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100621822
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045684
2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132693681
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132747268
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132753088
2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132681591
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-methylbutanamide
CID 132677787
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505862
N-butan-2-yl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132750264

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132728415) is 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is WWELLKUPAQYDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O5S/c1-6-22(24(30)26-17(2)3)28(15-18-7-11-20(33-5)12-8-18)23(29)16-27(4)34(31,32)21-13-9-19(25)10-14-21/h7-14,17,22H,6,15-16H2,1-5H3,(H,26,30).
What are the key properties of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 510.06 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132728415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).