N-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide

C21H18ClNO5S — CID 46022171

IUPACN-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cccc(CN(c2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClNO5S/c1-26-18-4-2-3-15(11-18)13-23(17-7-10-20-21(12-17)28-14-27-20)29(24,25)19-8-5-16(22)6-9-19/h2-12H,13-14H2,1H3
InChIKeyRZDBMIRQAIRICO-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.47
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide

N-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 46022171) has the molecular formula C21H18ClNO5S and a molecular weight of 431.90 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID46022171
Molecular FormulaC21H18ClNO5S
Molecular Weight431.90 g/mol
Exact Mass431.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cccc(CN(c2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClNO5S/c1-26-18-4-2-3-15(11-18)13-23(17-7-10-20-21(12-17)28-14-27-20)29(24,25)19-8-5-16(22)6-9-19/h2-12H,13-14H2,1H3
InChIKeyRZDBMIRQAIRICO-UHFFFAOYSA-N
XLogP4.47
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 46021774
N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260186
3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46023293
N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methoxybenzenesulfonamide
CID 3670395
4-chloro-N-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46021814
N-[(3-methoxyphenyl)methyl]-N-phenylbenzenesulfonamide
CID 57388637
N-benzyl-4-chloro-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 46021764
N-(1,3-benzodioxol-5-yl)-4-chloro-N-methylbenzenesulfonamide
CID 95969443
3-fluoro-N-(3-fluoro-4-methylphenyl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46023300
N-(4-bromophenyl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46022175
N-benzyl-N-(3-methoxyphenyl)benzenesulfonamide
CID 24718071
N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46022176

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide (CID 46022171) is N-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide is COc1cccc(CN(c2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is RZDBMIRQAIRICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5S/c1-26-18-4-2-3-15(11-18)13-23(17-7-10-20-21(12-17)28-14-27-20)29(24,25)19-8-5-16(22)6-9-19/h2-12H,13-14H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 431.90 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 46022171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).