2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide

C29H33Cl2N3O4S — CID 132748247

IUPAC2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-5-21(3)32-29(36)22(4)33(18-23-10-7-6-8-11-23)27(35)19-34(26-13-9-12-25(30)28(26)31)39(37,38)24-16-14-20(2)15-17-24/h6-17,21-22H,5,18-19H2,1-4H3,(H,32,36)
InChIKeyRXAOAKLTAUFVAN-UHFFFAOYSA-N
MW590.57 g/mol
LogP5.83
Rot. Bonds11

About 2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide

2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide (PubChem CID 132748247) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
PubChem CID132748247
Molecular FormulaC29H33Cl2N3O4S
Molecular Weight590.57 g/mol
Exact Mass589.16
IUPAC Name2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-5-21(3)32-29(36)22(4)33(18-23-10-7-6-8-11-23)27(35)19-34(26-13-9-12-25(30)28(26)31)39(37,38)24-16-14-20(2)15-17-24/h6-17,21-22H,5,18-19H2,1-4H3,(H,32,36)
InChIKeyRXAOAKLTAUFVAN-UHFFFAOYSA-N
XLogP5.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125078928
(2R)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100521598
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100547540
(2R)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100650440
N-butan-2-yl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132751171
2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226999
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100620502
N-butan-2-yl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133228006
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125094534
N-butan-2-yl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132753546
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125105117
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125068539

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide (CID 132748247) is 2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is RXAOAKLTAUFVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-5-21(3)32-29(36)22(4)33(18-23-10-7-6-8-11-23)27(35)19-34(26-13-9-12-25(30)28(26)31)39(37,38)24-16-14-20(2)15-17-24/h6-17,21-22H,5,18-19H2,1-4H3,(H,32,36).
What are the key properties of 2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 590.57 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132748247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).