N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide

C27H25ClN2O5S — CID 1162117

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]c2c1
InChIInChI=1S/C27H25ClN2O5S/c1-16-8-18(3)22-11-20(27(31)29-24(22)9-16)14-30(13-19-5-7-25-26(10-19)35-15-34-25)36(32,33)21-6-4-17(2)23(28)12-21/h4-12H,13-15H2,1-3H3,(H,29,31)
InChIKeyNEHCTZDWIWOHCT-UHFFFAOYSA-N
MW525.03 g/mol
LogP5.23
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 1162117) has the molecular formula C27H25ClN2O5S and a molecular weight of 525.03 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID1162117
Molecular FormulaC27H25ClN2O5S
Molecular Weight525.03 g/mol
Exact Mass524.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]c2c1
InChIInChI=1S/C27H25ClN2O5S/c1-16-8-18(3)22-11-20(27(31)29-24(22)9-16)14-30(13-19-5-7-25-26(10-19)35-15-34-25)36(32,33)21-6-4-17(2)23(28)12-21/h4-12H,13-15H2,1-3H3,(H,29,31)
InChIKeyNEHCTZDWIWOHCT-UHFFFAOYSA-N
XLogP5.23
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1169287
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 1162109
4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1162111
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1162186
N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
CID 1165552
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluorobenzenesulfonamide
CID 1169159
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1162335
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 1164979
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 1162060
methyl 3-[1,3-benzodioxol-5-ylmethyl-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
CID 1162218
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide
CID 1162220
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171298

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide (CID 1162117) is N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide is Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is NEHCTZDWIWOHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5S/c1-16-8-18(3)22-11-20(27(31)29-24(22)9-16)14-30(13-19-5-7-25-26(10-19)35-15-34-25)36(32,33)21-6-4-17(2)23(28)12-21/h4-12H,13-15H2,1-3H3,(H,29,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 525.03 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1162117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).