N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide

C21H21ClN2O5S — CID 3217000

IUPACN-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
SMILESCOCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21ClN2O5S/c1-14-3-5-17(6-4-14)30(25,26)24(7-8-27-2)12-16-9-15-10-19-20(29-13-28-19)11-18(15)23-21(16)22/h3-6,9-11H,7-8,12-13H2,1-2H3
InChIKeyYHSVZGUKQUCDNQ-UHFFFAOYSA-N
MW448.93 g/mol
LogP3.76
Rot. Bonds7

About N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide

N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide (PubChem CID 3217000) has the molecular formula C21H21ClN2O5S and a molecular weight of 448.93 g/mol. Its IUPAC name is N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
PubChem CID3217000
Molecular FormulaC21H21ClN2O5S
Molecular Weight448.93 g/mol
Exact Mass448.09
IUPAC NameN-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
SMILESCOCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21ClN2O5S/c1-14-3-5-17(6-4-14)30(25,26)24(7-8-27-2)12-16-9-15-10-19-20(29-13-28-19)11-18(15)23-21(16)22/h3-6,9-11H,7-8,12-13H2,1-2H3
InChIKeyYHSVZGUKQUCDNQ-UHFFFAOYSA-N
XLogP3.76
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 3216993
4-methoxy-N-(2-methoxyethyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 4903579
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 42682586
4-methoxy-N-(2-methoxyethyl)-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 3552331
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 102210966
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide
CID 4346
N-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 25465139
2-chloro-3-ethylquinoline-6-sulfonyl chloride
CID 82045239
2-chloro-N,N-diethyl-3-methylquinoline-6-sulfonamide
CID 39453360
2-chloro-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)pyrimidine-5-sulfonamide
CID 61040679
N-[(2-chloro-4-methylphenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
CID 122457492

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide (CID 3217000) is N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide is COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is YHSVZGUKQUCDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5S/c1-14-3-5-17(6-4-14)30(25,26)24(7-8-27-2)12-16-9-15-10-19-20(29-13-28-19)11-18(15)23-21(16)22/h3-6,9-11H,7-8,12-13H2,1-2H3.
What are the key properties of N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 448.93 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 3217000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).