N-tert-butyl-4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzenesulfonamide

C17H25N3O5S — CID 75392407

IUPACN-tert-butyl-4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC2CCOC2C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O5S/c1-17(2,3)19-26(23,24)12-6-7-13(15(10-12)20(21)22)18-14-8-9-25-16(14)11-4-5-11/h6-7,10-11,14,16,18-19H,4-5,8-9H2,1-3H3
InChIKeyOUYTVOCABMGNMY-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.65
Rot. Bonds6

About N-tert-butyl-4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzenesulfonamide

N-tert-butyl-4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzenesulfonamide (PubChem CID 75392407) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-tert-butyl-4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzenesulfonamide
PubChem CID75392407
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC NameN-tert-butyl-4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC2CCOC2C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O5S/c1-17(2,3)19-26(23,24)12-6-7-13(15(10-12)20(21)22)18-14-8-9-25-16(14)11-4-5-11/h6-7,10-11,14,16,18-19H,4-5,8-9H2,1-3H3
InChIKeyOUYTVOCABMGNMY-UHFFFAOYSA-N
XLogP2.65
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzamide
CID 103863930
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
4-hydrazinyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide
CID 82729356
2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine
CID 133435348
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
N-(2-cyclopropyloxolan-3-yl)-5-methyl-3-nitropyridin-2-amine
CID 103863939
N-(2-cyclopropyloxolan-3-yl)-6-methyl-5-nitropyridin-2-amine
CID 103864059
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 95981827
4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 17491207
N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide
CID 9108987

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzenesulfonamide (CID 75392407) is N-tert-butyl-4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(NC2CCOC2C2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzenesulfonamide?
The InChIKey is OUYTVOCABMGNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-17(2,3)19-26(23,24)12-6-7-13(15(10-12)20(21)22)18-14-8-9-25-16(14)11-4-5-11/h6-7,10-11,14,16,18-19H,4-5,8-9H2,1-3H3.
What are the key properties of N-tert-butyl-4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzenesulfonamide?
N-tert-butyl-4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzenesulfonamide has a molecular weight of 383.47 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 75392407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).