N-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide

C20H24N2O4S — CID 112985026

IUPACN-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(Nc1ccc(NC2CCCCCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N2O4S/c23-27(24,18-11-12-19-20(13-18)26-14-25-19)22-17-9-7-16(8-10-17)21-15-5-3-1-2-4-6-15/h7-13,15,21-22H,1-6,14H2
InChIKeyQDEQLZREGQZRLU-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.35
Rot. Bonds5

About N-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide

N-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 112985026) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID112985026
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC NameN-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(Nc1ccc(NC2CCCCCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N2O4S/c23-27(24,18-11-12-19-20(13-18)26-14-25-19)22-17-9-7-16(8-10-17)21-15-5-3-1-2-4-6-15/h7-13,15,21-22H,1-6,14H2
InChIKeyQDEQLZREGQZRLU-UHFFFAOYSA-N
XLogP4.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(cyclopropylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112980041
N-[6-(cyclopentylamino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113009951
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(1,3-benzodioxol-5-yl)-4-cyclopentyloxybenzenesulfonamide
CID 110426256
N-(4-cyclopentyloxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 35548290
N-[4-(cyclopentylamino)phenyl]-4-methylbenzenesulfonamide
CID 70598205
N-[4-(cyclopentylamino)phenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 112980658
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide
CID 112981618
N-[4-(cyclohexylamino)phenyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 112980793
N-(1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 718546
N-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 4827704

Frequently Asked Questions

What is the IUPAC name of N-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide (CID 112985026) is N-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide is O=S(=O)(Nc1ccc(NC2CCCCCC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is QDEQLZREGQZRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c23-27(24,18-11-12-19-20(13-18)26-14-25-19)22-17-9-7-16(8-10-17)21-15-5-3-1-2-4-6-15/h7-13,15,21-22H,1-6,14H2.
What are the key properties of N-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide?
N-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 388.49 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 112985026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).