4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide

C19H19ClN2O3S — CID 90553597

IUPAC4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCC#Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C19H19ClN2O3S/c1-14-17(20)7-4-8-18(14)26(24,25)21-13-5-6-15-9-11-16(12-10-15)19(23)22(2)3/h4,7-12,21H,13H2,1-3H3
InChIKeyGNPBLALDPNRZRF-UHFFFAOYSA-N
MW390.89 g/mol
LogP2.68
Rot. Bonds4

About 4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide

4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide (PubChem CID 90553597) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide
PubChem CID90553597
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCC#Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C19H19ClN2O3S/c1-14-17(20)7-4-8-18(14)26(24,25)21-13-5-6-15-9-11-16(12-10-15)19(23)22(2)3/h4,7-12,21H,13H2,1-3H3
InChIKeyGNPBLALDPNRZRF-UHFFFAOYSA-N
XLogP2.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553583
4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553601
3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide
CID 90553007
4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553574
N-[2-[(3-chloro-2-methylphenyl)sulfonylamino]ethyl]acetamide
CID 39621833
ethyl 2-[(3-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921197
ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate
CID 97028994
N-[3-(4-acetylphenyl)prop-2-ynyl]quinoline-8-sulfonamide
CID 90553348
4-[3-[(3-chlorophenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553487
4-[3-[(2-methoxyphenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553480
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide
CID 90550059
4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553522

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide (CID 90553597) is 4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide is Cc1c(Cl)cccc1S(=O)(=O)NCC#Cc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide?
The InChIKey is GNPBLALDPNRZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c1-14-17(20)7-4-8-18(14)26(24,25)21-13-5-6-15-9-11-16(12-10-15)19(23)22(2)3/h4,7-12,21H,13H2,1-3H3.
What are the key properties of 4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide?
4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide has a molecular weight of 390.89 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 90553597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).