N,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide

C22H21N3O3S — CID 90553583

IUPACN,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide
SMILESCc1ccc2cccc(S(=O)(=O)NCC#Cc3ccc(C(=O)N(C)C)cc3)c2n1
InChIInChI=1S/C22H21N3O3S/c1-16-9-12-18-7-4-8-20(21(18)24-16)29(27,28)23-15-5-6-17-10-13-19(14-11-17)22(26)25(2)3/h4,7-14,23H,15H2,1-3H3
InChIKeyNSEVZZBJWFAEAH-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.58
Rot. Bonds4

About N,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide

N,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide (PubChem CID 90553583) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide
PubChem CID90553583
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide
SMILESCc1ccc2cccc(S(=O)(=O)NCC#Cc3ccc(C(=O)N(C)C)cc3)c2n1
InChIInChI=1S/C22H21N3O3S/c1-16-9-12-18-7-4-8-20(21(18)24-16)29(27,28)23-15-5-6-17-10-13-19(14-11-17)22(26)25(2)3/h4,7-14,23H,15H2,1-3H3
InChIKeyNSEVZZBJWFAEAH-UHFFFAOYSA-N
XLogP2.58
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553597
N-[3-(4-acetylphenyl)prop-2-ynyl]quinoline-8-sulfonamide
CID 90553348
4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553601
N-but-3-ynyl-2-methylquinoline-8-sulfonamide
CID 90537994
4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553574
3-methyl-2-[[(2-methylquinolin-8-yl)sulfonylamino]methyl]butanoic acid
CID 136533052
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 90550161
N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-2-methylquinoline-8-sulfonamide
CID 97244895
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylquinoline-8-sulfonamide
CID 121122988
4-[3-[(2-methoxyphenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553480
4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553522
N,N-dimethyl-4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90550076

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide?
The IUPAC name of N,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide (CID 90553583) is N,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide is Cc1ccc2cccc(S(=O)(=O)NCC#Cc3ccc(C(=O)N(C)C)cc3)c2n1.
What is the InChIKey of N,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide?
The InChIKey is NSEVZZBJWFAEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-16-9-12-18-7-4-8-20(21(18)24-16)29(27,28)23-15-5-6-17-10-13-19(14-11-17)22(26)25(2)3/h4,7-14,23H,15H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide?
N,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide has a molecular weight of 407.50 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide is sourced from PubChem (CID 90553583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).