3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide

C15H23N3O5S — CID 133308700

IUPAC3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(NCCOC2CCCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O5S/c16-24(21,22)15-10-12(9-13(11-15)18(19)20)17-7-8-23-14-5-3-1-2-4-6-14/h9-11,14,17H,1-8H2,(H2,16,21,22)
InChIKeyMUTOLAQWGOPIHS-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.39
Rot. Bonds7

About 3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide

3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide (PubChem CID 133308700) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide
PubChem CID133308700
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(NCCOC2CCCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O5S/c16-24(21,22)15-10-12(9-13(11-15)18(19)20)17-7-8-23-14-5-3-1-2-4-6-14/h9-11,14,17H,1-8H2,(H2,16,21,22)
InChIKeyMUTOLAQWGOPIHS-UHFFFAOYSA-N
XLogP2.39
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80846115
N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 60964997
3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
CID 133291767
2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 106891562
3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide
CID 133382873
3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline
CID 80744392
3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide
CID 133496467
3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide
CID 133495857
3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide
CID 133274637
N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63828426
3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide
CID 133296877
2-(2-cyclohexyloxyethylamino)-5-nitropyridine-3-carbonitrile
CID 62198247

Frequently Asked Questions

What is the IUPAC name of 3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide?
The IUPAC name of 3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide (CID 133308700) is 3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide is NS(=O)(=O)c1cc(NCCOC2CCCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide?
The InChIKey is MUTOLAQWGOPIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c16-24(21,22)15-10-12(9-13(11-15)18(19)20)17-7-8-23-14-5-3-1-2-4-6-14/h9-11,14,17H,1-8H2,(H2,16,21,22).
What are the key properties of 3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide?
3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide has a molecular weight of 357.43 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 133308700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).