N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide

C25H34ClN3O4S — CID 93128850

IUPACN-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(N(C)C)c(CN(C[C@@H]2CCCO2)S(=O)(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H34ClN3O4S/c1-18(2)13-25(30)27-21-10-11-24(28(3)4)19(14-21)16-29(17-22-8-6-12-33-22)34(31,32)23-9-5-7-20(26)15-23/h5,7,9-11,14-15,18,22H,6,8,12-13,16-17H2,1-4H3,(H,27,30)/t22-/m0/s1
InChIKeyDBJJVQDTGPHSAW-QFIPXVFZSA-N
MW508.08 g/mol
LogP4.76
Rot. Bonds10

About N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide

N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide (PubChem CID 93128850) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
PubChem CID93128850
Molecular FormulaC25H34ClN3O4S
Molecular Weight508.08 g/mol
Exact Mass507.20
IUPAC NameN-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(N(C)C)c(CN(C[C@@H]2CCCO2)S(=O)(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H34ClN3O4S/c1-18(2)13-25(30)27-21-10-11-24(28(3)4)19(14-21)16-29(17-22-8-6-12-33-22)34(31,32)23-9-5-7-20(26)15-23/h5,7,9-11,14-15,18,22H,6,8,12-13,16-17H2,1-4H3,(H,27,30)/t22-/m0/s1
InChIKeyDBJJVQDTGPHSAW-QFIPXVFZSA-N
XLogP4.76
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.08
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide
CID 93128846
N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
CID 93128857
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide
CID 93128833
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 93128837
N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 46138393
2-chloro-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128725
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propanamide
CID 129419023
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanamide
CID 52872489
(2R)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylbutanamide
CID 93128807
N-(3-chlorophenyl)-2-(oxolan-2-yl)acetamide
CID 47209133
N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128683
3-methyl-N-[4-(oxolan-2-ylmethylamino)phenyl]butanamide
CID 112981162

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide (CID 93128850) is N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(N(C)C)c(CN(C[C@@H]2CCCO2)S(=O)(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide?
The InChIKey is DBJJVQDTGPHSAW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-18(2)13-25(30)27-21-10-11-24(28(3)4)19(14-21)16-29(17-22-8-6-12-33-22)34(31,32)23-9-5-7-20(26)15-23/h5,7,9-11,14-15,18,22H,6,8,12-13,16-17H2,1-4H3,(H,27,30)/t22-/m0/s1.
What are the key properties of N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide?
N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide has a molecular weight of 508.08 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide is sourced from PubChem (CID 93128850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).