2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide

C27H32ClN3O3S — CID 93128364

IUPAC2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
SMILESCCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccccc2Cl)[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C27H32ClN3O3S/c1-5-17-35(33,34)29-23-15-16-26(30(3)4)22(18-23)19-31(20(2)21-11-7-6-8-12-21)27(32)24-13-9-10-14-25(24)28/h6-16,18,20,29H,5,17,19H2,1-4H3/t20-/m0/s1
InChIKeyYDIHAAVFDLJWOO-FQEVSTJZSA-N
MW514.09 g/mol
LogP5.96
Rot. Bonds10

About 2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide

2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 93128364) has the molecular formula C27H32ClN3O3S and a molecular weight of 514.09 g/mol. Its IUPAC name is 2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID93128364
Molecular FormulaC27H32ClN3O3S
Molecular Weight514.09 g/mol
Exact Mass513.19
IUPAC Name2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
SMILESCCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccccc2Cl)[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C27H32ClN3O3S/c1-5-17-35(33,34)29-23-15-16-26(30(3)4)22(18-23)19-31(20(2)21-11-7-6-8-12-21)27(32)24-13-9-10-14-25(24)28/h6-16,18,20,29H,5,17,19H2,1-4H3/t20-/m0/s1
InChIKeyYDIHAAVFDLJWOO-FQEVSTJZSA-N
XLogP5.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.09
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128314
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128317
2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128322
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128311
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide
CID 42816527
2-chloro-N-[3-[[cyclopropanecarbonyl-[(1S)-1-phenylethyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128344
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide
CID 42816411
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide
CID 42816898
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128597
2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128603
N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide
CID 93019446
N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 93128295

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide (CID 93128364) is 2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide is CCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccccc2Cl)[C@@H](C)c2ccccc2)c1.
What is the InChIKey of 2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is YDIHAAVFDLJWOO-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32ClN3O3S/c1-5-17-35(33,34)29-23-15-16-26(30(3)4)22(18-23)19-31(20(2)21-11-7-6-8-12-21)27(32)24-13-9-10-14-25(24)28/h6-16,18,20,29H,5,17,19H2,1-4H3/t20-/m0/s1.
What are the key properties of 2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide?
2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 514.09 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 93128364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).