4-chloro-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide

C18H19ClN2O3S — CID 67198187

IUPAC4-chloro-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide
SMILESCN(C)/C=C/C(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H19ClN2O3S/c1-20(2)12-11-18(22)14-5-4-6-16(13-14)21(3)25(23,24)17-9-7-15(19)8-10-17/h4-13H,1-3H3/b12-11+
InChIKeyKVZVJJALRXQMDR-VAWYXSNFSA-N
MW378.88 g/mol
LogP3.42
Rot. Bonds6

About 4-chloro-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide

4-chloro-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide (PubChem CID 67198187) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 4-chloro-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide
PubChem CID67198187
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name4-chloro-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide
SMILESCN(C)/C=C/C(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H19ClN2O3S/c1-20(2)12-11-18(22)14-5-4-6-16(13-14)21(3)25(23,24)17-9-7-15(19)8-10-17/h4-13H,1-3H3/b12-11+
InChIKeyKVZVJJALRXQMDR-VAWYXSNFSA-N
XLogP3.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide
CID 67197141
N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylthiophene-2-sulfonamide
CID 67198905
N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide
CID 67198995
N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-ethylethanesulfonamide
CID 67195903
N-butyl-N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-4-methoxybenzenesulfonamide
CID 69152574
3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 2345454
3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 7017237
3-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 132673967
N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide
CID 91422730
3-(dimethylamino)-1-[3-(methylamino)phenyl]prop-2-en-1-one
CID 67198189
3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid
CID 100553005
(E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 63706116

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide (CID 67198187) is 4-chloro-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide is CN(C)/C=C/C(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide?
The InChIKey is KVZVJJALRXQMDR-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-20(2)12-11-18(22)14-5-4-6-16(13-14)21(3)25(23,24)17-9-7-15(19)8-10-17/h4-13H,1-3H3/b12-11+.
What are the key properties of 4-chloro-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide?
4-chloro-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide has a molecular weight of 378.88 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 67198187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).