2-chloro-N-[4-[(3,4-dimethyl-N-propan-2-ylsulfonylanilino)methyl]phenyl]benzamide

C25H27ClN2O3S — CID 66714833

IUPAC2-chloro-N-[4-[(3,4-dimethyl-N-propan-2-ylsulfonylanilino)methyl]phenyl]benzamide
SMILESCc1ccc(N(Cc2ccc(NC(=O)c3ccccc3Cl)cc2)S(=O)(=O)C(C)C)cc1C
InChIInChI=1S/C25H27ClN2O3S/c1-17(2)32(30,31)28(22-14-9-18(3)19(4)15-22)16-20-10-12-21(13-11-20)27-25(29)23-7-5-6-8-24(23)26/h5-15,17H,16H2,1-4H3,(H,27,29)
InChIKeyJLSHZRCTXCPKGL-UHFFFAOYSA-N
MW471.02 g/mol
LogP5.95
Rot. Bonds7

About 2-chloro-N-[4-[(3,4-dimethyl-N-propan-2-ylsulfonylanilino)methyl]phenyl]benzamide

2-chloro-N-[4-[(3,4-dimethyl-N-propan-2-ylsulfonylanilino)methyl]phenyl]benzamide (PubChem CID 66714833) has the molecular formula C25H27ClN2O3S and a molecular weight of 471.02 g/mol. Its IUPAC name is 2-chloro-N-[4-[(3,4-dimethyl-N-propan-2-ylsulfonylanilino)methyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(3,4-dimethyl-N-propan-2-ylsulfonylanilino)methyl]phenyl]benzamide
PubChem CID66714833
Molecular FormulaC25H27ClN2O3S
Molecular Weight471.02 g/mol
Exact Mass470.14
IUPAC Name2-chloro-N-[4-[(3,4-dimethyl-N-propan-2-ylsulfonylanilino)methyl]phenyl]benzamide
SMILESCc1ccc(N(Cc2ccc(NC(=O)c3ccccc3Cl)cc2)S(=O)(=O)C(C)C)cc1C
InChIInChI=1S/C25H27ClN2O3S/c1-17(2)32(30,31)28(22-14-9-18(3)19(4)15-22)16-20-10-12-21(13-11-20)27-25(29)23-7-5-6-8-24(23)26/h5-15,17H,16H2,1-4H3,(H,27,29)
InChIKeyJLSHZRCTXCPKGL-UHFFFAOYSA-N
XLogP5.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.02
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-2-methoxybenzamide
CID 66715123
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide
CID 66714993
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]benzamide
CID 66715371
N-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-3-methylbenzamide
CID 56832954
3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide
CID 66715152
2-chloro-N-[4-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide
CID 2990559
2-[benzyl(methylsulfonyl)amino]-N-(3-chloro-4-methylphenyl)benzamide
CID 1107749
2-[benzyl(methylsulfonyl)amino]-N-(3,4-dimethylphenyl)benzamide
CID 1106259
N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide
CID 66715266
2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide
CID 126118795
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(1-phenylethyl)benzamide
CID 2884769
N-[3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-2,5-dimethylbenzamide
CID 66715420

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(3,4-dimethyl-N-propan-2-ylsulfonylanilino)methyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[(3,4-dimethyl-N-propan-2-ylsulfonylanilino)methyl]phenyl]benzamide (CID 66714833) is 2-chloro-N-[4-[(3,4-dimethyl-N-propan-2-ylsulfonylanilino)methyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(3,4-dimethyl-N-propan-2-ylsulfonylanilino)methyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[(3,4-dimethyl-N-propan-2-ylsulfonylanilino)methyl]phenyl]benzamide is Cc1ccc(N(Cc2ccc(NC(=O)c3ccccc3Cl)cc2)S(=O)(=O)C(C)C)cc1C.
What is the InChIKey of 2-chloro-N-[4-[(3,4-dimethyl-N-propan-2-ylsulfonylanilino)methyl]phenyl]benzamide?
The InChIKey is JLSHZRCTXCPKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3S/c1-17(2)32(30,31)28(22-14-9-18(3)19(4)15-22)16-20-10-12-21(13-11-20)27-25(29)23-7-5-6-8-24(23)26/h5-15,17H,16H2,1-4H3,(H,27,29).
What are the key properties of 2-chloro-N-[4-[(3,4-dimethyl-N-propan-2-ylsulfonylanilino)methyl]phenyl]benzamide?
2-chloro-N-[4-[(3,4-dimethyl-N-propan-2-ylsulfonylanilino)methyl]phenyl]benzamide has a molecular weight of 471.02 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(3,4-dimethyl-N-propan-2-ylsulfonylanilino)methyl]phenyl]benzamide is sourced from PubChem (CID 66714833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).