N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C29H32Cl3N3O4S — CID 133225808

IUPACN-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-5-20(3)33-29(37)21(4)34(17-22-7-6-8-23(30)15-22)28(36)18-35(24-11-14-26(31)27(32)16-24)40(38,39)25-12-9-19(2)10-13-25/h6-16,20-21H,5,17-18H2,1-4H3,(H,33,37)
InChIKeyIQAQDHIVKLLSPS-UHFFFAOYSA-N
MW625.02 g/mol
LogP6.48
Rot. Bonds11

About N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 133225808) has the molecular formula C29H32Cl3N3O4S and a molecular weight of 625.02 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID133225808
Molecular FormulaC29H32Cl3N3O4S
Molecular Weight625.02 g/mol
Exact Mass623.12
IUPAC NameN-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-5-20(3)33-29(37)21(4)34(17-22-7-6-8-23(30)15-22)28(36)18-35(24-11-14-26(31)27(32)16-24)40(38,39)25-12-9-19(2)10-13-25/h6-16,20-21H,5,17-18H2,1-4H3,(H,33,37)
InChIKeyIQAQDHIVKLLSPS-UHFFFAOYSA-N
XLogP6.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125104030
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 100597290
(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125108877
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 133225724
(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100517952
(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125112326
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100674382
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573652
(2S)-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100660956
N-butan-2-yl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132746678

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 133225808) is N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is IQAQDHIVKLLSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl3N3O4S/c1-5-20(3)33-29(37)21(4)34(17-22-7-6-8-23(30)15-22)28(36)18-35(24-11-14-26(31)27(32)16-24)40(38,39)25-12-9-19(2)10-13-25/h6-16,20-21H,5,17-18H2,1-4H3,(H,33,37).
What are the key properties of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 625.02 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 133225808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).