N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]benzamide

C22H18Cl2N2O5S — CID 40939726

IUPACN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]benzamide
SMILESC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H18Cl2N2O5S/c1-13(15-4-9-20-21(10-15)31-12-30-20)25-22(27)14-2-5-16(6-3-14)26-32(28,29)17-7-8-18(23)19(24)11-17/h2-11,13,26H,12H2,1H3,(H,25,27)/t13-/m1/s1
InChIKeyTXOVAYPFVDQHOS-CYBMUJFWSA-N
MW493.37 g/mol
LogP5.01
Rot. Bonds6

About N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]benzamide

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]benzamide (PubChem CID 40939726) has the molecular formula C22H18Cl2N2O5S and a molecular weight of 493.37 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]benzamide
PubChem CID40939726
Molecular FormulaC22H18Cl2N2O5S
Molecular Weight493.37 g/mol
Exact Mass492.03
IUPAC NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]benzamide
SMILESC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H18Cl2N2O5S/c1-13(15-4-9-20-21(10-15)31-12-30-20)25-22(27)14-2-5-16(6-3-14)26-32(28,29)17-7-8-18(23)19(24)11-17/h2-11,13,26H,12H2,1H3,(H,25,27)/t13-/m1/s1
InChIKeyTXOVAYPFVDQHOS-CYBMUJFWSA-N
XLogP5.01
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.37
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonamido)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 95282978
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 55501117
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 41170534
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522037
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
4-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 27839947
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 133165148
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5-(methylsulfamoyl)benzamide
CID 51324001
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(methanesulfonamido)benzamide
CID 133230407
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 55483987
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide
CID 51323882

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]benzamide?
The IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]benzamide (CID 40939726) is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]benzamide is C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]benzamide?
The InChIKey is TXOVAYPFVDQHOS-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H18Cl2N2O5S/c1-13(15-4-9-20-21(10-15)31-12-30-20)25-22(27)14-2-5-16(6-3-14)26-32(28,29)17-7-8-18(23)19(24)11-17/h2-11,13,26H,12H2,1H3,(H,25,27)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]benzamide?
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]benzamide has a molecular weight of 493.37 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 40939726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).