N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide

C13H19N3O4S — CID 86814144

IUPACN-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide
SMILESN[C@@H]1CCCCC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O4S/c14-12-4-2-1-3-5-13(12)15-21(19,20)11-8-6-10(7-9-11)16(17)18/h6-9,12-13,15H,1-5,14H2/t12-,13-/m1/s1
InChIKeySDAPRFSUHYCICA-CHWSQXEVSA-N
MW313.38 g/mol
LogP1.53
Rot. Bonds4

About N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide

N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide (PubChem CID 86814144) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide
PubChem CID86814144
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide
SMILESN[C@@H]1CCCCC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O4S/c14-12-4-2-1-3-5-13(12)15-21(19,20)11-8-6-10(7-9-11)16(17)18/h6-9,12-13,15H,1-5,14H2/t12-,13-/m1/s1
InChIKeySDAPRFSUHYCICA-CHWSQXEVSA-N
XLogP1.53
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.53
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-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
CID 40617850
N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82844852
N-[(1R,2R)-2-aminocyclohexyl]-4-[[4-[[(1S,2S)-2-aminocyclohexyl]sulfamoyl]phenyl]disulfanyl]benzenesulfonamide
CID 58915457
N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;benzene;ruthenium
CID 87792352
2-(4-nitrophenyl)sulfonylcycloheptan-1-amine
CID 64644932
N-(2-aminocycloheptyl)-3,4-difluorobenzenesulfonamide
CID 63258756
N-[(1R,2R)-2-aminocyclopentyl]-2-nitrobenzenesulfonamide
CID 95037971
N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 120726763
N-[(1R,2R)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;ruthenium;1,2-xylene
CID 87832086
N-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86817751
benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate
CID 177357731

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide (CID 86814144) is N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide is N[C@@H]1CCCCC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide?
The InChIKey is SDAPRFSUHYCICA-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H19N3O4S/c14-12-4-2-1-3-5-13(12)15-21(19,20)11-8-6-10(7-9-11)16(17)18/h6-9,12-13,15H,1-5,14H2/t12-,13-/m1/s1.
What are the key properties of N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide?
N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 86814144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).