N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide

C24H32ClN3O4S — CID 132945698

IUPACN-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN3O4S/c1-5-6-14-26-24(30)19(3)28(16-20-9-7-8-18(2)15-20)23(29)17-27(4)33(31,32)22-12-10-21(25)11-13-22/h7-13,15,19H,5-6,14,16-17H2,1-4H3,(H,26,30)
InChIKeyPZSLNKBTMKOXKS-UHFFFAOYSA-N
MW494.06 g/mol
LogP3.60
Rot. Bonds11

About N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide

N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 132945698) has the molecular formula C24H32ClN3O4S and a molecular weight of 494.06 g/mol. Its IUPAC name is N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
PubChem CID132945698
Molecular FormulaC24H32ClN3O4S
Molecular Weight494.06 g/mol
Exact Mass493.18
IUPAC NameN-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN3O4S/c1-5-6-14-26-24(30)19(3)28(16-20-9-7-8-18(2)15-20)23(29)17-27(4)33(31,32)22-12-10-21(25)11-13-22/h7-13,15,19H,5-6,14,16-17H2,1-4H3,(H,26,30)
InChIKeyPZSLNKBTMKOXKS-UHFFFAOYSA-N
XLogP3.60
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100522040
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132748362
(2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100660769
(2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125070036
2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-butylbutanamide
CID 132945615
(2R)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100670594
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132624346
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100670607
N-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132732076
2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-methylpropanamide
CID 132621648
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylpropanamide
CID 100508397
(2S)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 125101120

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 132945698) is N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The InChIKey is PZSLNKBTMKOXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O4S/c1-5-6-14-26-24(30)19(3)28(16-20-9-7-8-18(2)15-20)23(29)17-27(4)33(31,32)22-12-10-21(25)11-13-22/h7-13,15,19H,5-6,14,16-17H2,1-4H3,(H,26,30).
What are the key properties of N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 494.06 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132945698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).