N-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide

C20H21ClN2O5S — CID 39755188

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C20H21ClN2O5S/c21-17-10-14(11-18-19(17)28-13-27-18)20(24)22-15-6-5-7-16(12-15)29(25,26)23-8-3-1-2-4-9-23/h5-7,10-12H,1-4,8-9,13H2,(H,22,24)
InChIKeyGKVZDCCGSXOHCU-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.89
Rot. Bonds4

About N-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide (PubChem CID 39755188) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide
PubChem CID39755188
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C20H21ClN2O5S/c21-17-10-14(11-18-19(17)28-13-27-18)20(24)22-15-6-5-7-16(12-15)29(25,26)23-8-3-1-2-4-9-23/h5-7,10-12H,1-4,8-9,13H2,(H,22,24)
InChIKeyGKVZDCCGSXOHCU-UHFFFAOYSA-N
XLogP3.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 29265060
2,3-dichloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 42991910
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
4-chloro-3-(dimethylsulfamoyl)-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26251939
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-3-carboxamide
CID 30275091
3,5-dichloro-N-(3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4800329
N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766
7-chloro-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 55716894
3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 1202069
4-(azepan-1-ylsulfonyl)-N-(3-chlorophenyl)benzamide
CID 2665161

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide (CID 39755188) is N-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide is O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide?
The InChIKey is GKVZDCCGSXOHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c21-17-10-14(11-18-19(17)28-13-27-18)20(24)22-15-6-5-7-16(12-15)29(25,26)23-8-3-1-2-4-9-23/h5-7,10-12H,1-4,8-9,13H2,(H,22,24).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 39755188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).