2-(cyclooctylamino)-5-nitrobenzenesulfonamide

C14H21N3O4S — CID 44586648

IUPAC2-(cyclooctylamino)-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCCCC1
InChIInChI=1S/C14H21N3O4S/c15-22(20,21)14-10-12(17(18)19)8-9-13(14)16-11-6-4-2-1-3-5-7-11/h8-11,16H,1-7H2,(H2,15,20,21)
InChIKeyJBAUHSRTEXESRB-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.77
Rot. Bonds4

About 2-(cyclooctylamino)-5-nitrobenzenesulfonamide

2-(cyclooctylamino)-5-nitrobenzenesulfonamide (PubChem CID 44586648) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(cyclooctylamino)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(cyclooctylamino)-5-nitrobenzenesulfonamide
PubChem CID44586648
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name2-(cyclooctylamino)-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCCCC1
InChIInChI=1S/C14H21N3O4S/c15-22(20,21)14-10-12(17(18)19)8-9-13(14)16-11-6-4-2-1-3-5-7-11/h8-11,16H,1-7H2,(H2,15,20,21)
InChIKeyJBAUHSRTEXESRB-UHFFFAOYSA-N
XLogP2.77
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide
CID 133411795
N-cyclohexyl-2-hydrazinyl-5-nitrobenzenesulfonamide
CID 43142170
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline
CID 54935524
1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
CID 46941382
N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083383
2-chloro-N-cyclohexyl-5-nitrobenzenesulfonamide
CID 4115562
N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 162378965
2-amino-3-(cyclohexylamino)benzenesulfonamide
CID 112674592

Frequently Asked Questions

What is the IUPAC name of 2-(cyclooctylamino)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(cyclooctylamino)-5-nitrobenzenesulfonamide (CID 44586648) is 2-(cyclooctylamino)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(cyclooctylamino)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(cyclooctylamino)-5-nitrobenzenesulfonamide is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCCCC1.
What is the InChIKey of 2-(cyclooctylamino)-5-nitrobenzenesulfonamide?
The InChIKey is JBAUHSRTEXESRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c15-22(20,21)14-10-12(17(18)19)8-9-13(14)16-11-6-4-2-1-3-5-7-11/h8-11,16H,1-7H2,(H2,15,20,21).
What are the key properties of 2-(cyclooctylamino)-5-nitrobenzenesulfonamide?
2-(cyclooctylamino)-5-nitrobenzenesulfonamide has a molecular weight of 327.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclooctylamino)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 44586648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).