N-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide

C17H16ClNO3S — CID 102434392

IUPACN-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide
SMILESC=C(C(C)=O)[C@H](NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO3S/c1-12(13(2)20)17(14-8-10-15(18)11-9-14)19-23(21,22)16-6-4-3-5-7-16/h3-11,17,19H,1H2,2H3/t17-/m0/s1
InChIKeySDPYRTYDXMVCQX-KRWDZBQOSA-N
MW349.84 g/mol
LogP3.50
Rot. Bonds6

About N-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide

N-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide (PubChem CID 102434392) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is N-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide
PubChem CID102434392
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC NameN-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide
SMILESC=C(C(C)=O)[C@H](NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO3S/c1-12(13(2)20)17(14-8-10-15(18)11-9-14)19-23(21,22)16-6-4-3-5-7-16/h3-11,17,19H,1H2,2H3/t17-/m0/s1
InChIKeySDPYRTYDXMVCQX-KRWDZBQOSA-N
XLogP3.50
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)sulfonylamino]-2-phenylacetamide
CID 16604920
4-chloro-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]benzenesulfonamide
CID 70638313
N-[1-(4-chlorophenyl)-2-methoxyprop-2-enyl]-4-methylbenzenesulfonamide
CID 11302594
(2R)-2-(benzenesulfonamido)-2-phenylacetic acid
CID 2062887
methyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate
CID 101421926
N-[(1R)-1-(4-chlorophenyl)-2-oxopropyl]-4-nitrobenzenesulfonamide
CID 101440796
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
(2R)-2-[(4-acetylphenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-2-phenylacetamide
CID 51961574
ethyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 13360721
ethyl 2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 11089671
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
N-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide
CID 10927925

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide?
The IUPAC name of N-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide (CID 102434392) is N-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide is C=C(C(C)=O)[C@H](NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide?
The InChIKey is SDPYRTYDXMVCQX-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-12(13(2)20)17(14-8-10-15(18)11-9-14)19-23(21,22)16-6-4-3-5-7-16/h3-11,17,19H,1H2,2H3/t17-/m0/s1.
What are the key properties of N-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide?
N-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide has a molecular weight of 349.84 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide is sourced from PubChem (CID 102434392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).