N-[(1S)-2,2-dichloro-1-(4-methylphenyl)sulfonylethyl]-4-methylbenzamide

C17H17Cl2NO3S — CID 98328936

IUPACN-[(1S)-2,2-dichloro-1-(4-methylphenyl)sulfonylethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](C(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H17Cl2NO3S/c1-11-3-7-13(8-4-11)16(21)20-17(15(18)19)24(22,23)14-9-5-12(2)6-10-14/h3-10,15,17H,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyJKDISBSBSWWQGO-KRWDZBQOSA-N
MW386.30 g/mol
LogP3.64
Rot. Bonds5

About N-[(1S)-2,2-dichloro-1-(4-methylphenyl)sulfonylethyl]-4-methylbenzamide

N-[(1S)-2,2-dichloro-1-(4-methylphenyl)sulfonylethyl]-4-methylbenzamide (PubChem CID 98328936) has the molecular formula C17H17Cl2NO3S and a molecular weight of 386.30 g/mol. Its IUPAC name is N-[(1S)-2,2-dichloro-1-(4-methylphenyl)sulfonylethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-2,2-dichloro-1-(4-methylphenyl)sulfonylethyl]-4-methylbenzamide
PubChem CID98328936
Molecular FormulaC17H17Cl2NO3S
Molecular Weight386.30 g/mol
Exact Mass385.03
IUPAC NameN-[(1S)-2,2-dichloro-1-(4-methylphenyl)sulfonylethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](C(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H17Cl2NO3S/c1-11-3-7-13(8-4-11)16(21)20-17(15(18)19)24(22,23)14-9-5-12(2)6-10-14/h3-10,15,17H,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyJKDISBSBSWWQGO-KRWDZBQOSA-N
XLogP3.64
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]-4-methylbenzamide
CID 1115971
N'-[4-(difluoromethylsulfonyl)benzoyl]-4-methylbenzohydrazide
CID 8913372
N-(3-chlorobutan-2-yl)-4-methylbenzamide
CID 130948827
4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide
CID 18560772
N-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)benzamide
CID 56655954
N-(4-methylphenyl)-4-propan-2-ylsulfonylbenzamide
CID 41148675
4-fluoro-N-[(4-methylphenyl)sulfonyl-phenylmethyl]benzamide
CID 11199940
N-[bis(4-methylphenyl)methyl]-4-sulfamoylbenzamide
CID 21130775
N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide
CID 41201724
4-(difluoromethylsulfonyl)-N-(3-methylbutan-2-yl)benzamide
CID 51153952
N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide
CID 2303417
[2-bromo-1-(4-methylphenyl)sulfonylpropyl]urea
CID 52921067

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-dichloro-1-(4-methylphenyl)sulfonylethyl]-4-methylbenzamide?
The IUPAC name of N-[(1S)-2,2-dichloro-1-(4-methylphenyl)sulfonylethyl]-4-methylbenzamide (CID 98328936) is N-[(1S)-2,2-dichloro-1-(4-methylphenyl)sulfonylethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S)-2,2-dichloro-1-(4-methylphenyl)sulfonylethyl]-4-methylbenzamide?
The canonical SMILES for N-[(1S)-2,2-dichloro-1-(4-methylphenyl)sulfonylethyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H](C(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(1S)-2,2-dichloro-1-(4-methylphenyl)sulfonylethyl]-4-methylbenzamide?
The InChIKey is JKDISBSBSWWQGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17Cl2NO3S/c1-11-3-7-13(8-4-11)16(21)20-17(15(18)19)24(22,23)14-9-5-12(2)6-10-14/h3-10,15,17H,1-2H3,(H,20,21)/t17-/m0/s1.
What are the key properties of N-[(1S)-2,2-dichloro-1-(4-methylphenyl)sulfonylethyl]-4-methylbenzamide?
N-[(1S)-2,2-dichloro-1-(4-methylphenyl)sulfonylethyl]-4-methylbenzamide has a molecular weight of 386.30 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-dichloro-1-(4-methylphenyl)sulfonylethyl]-4-methylbenzamide is sourced from PubChem (CID 98328936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).