4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide

C14H21N3O4S — CID 11938968

IUPAC4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4S/c1-9-4-3-5-12(10(9)2)16-13-7-6-11(22(15,20)21)8-14(13)17(18)19/h6-10,12,16H,3-5H2,1-2H3,(H2,15,20,21)/t9-,10+,12+/m0/s1
InChIKeyBGUDCWMJVGBANC-HOSYDEDBSA-N
MW327.41 g/mol
LogP2.48
Rot. Bonds4

About 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide

4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide (PubChem CID 11938968) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
PubChem CID11938968
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4S/c1-9-4-3-5-12(10(9)2)16-13-7-6-11(22(15,20)21)8-14(13)17(18)19/h6-10,12,16H,3-5H2,1-2H3,(H2,15,20,21)/t9-,10+,12+/m0/s1
InChIKeyBGUDCWMJVGBANC-HOSYDEDBSA-N
XLogP2.48
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 ≤ 52.48
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

4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 43078427
3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline
CID 82862272
5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 65341865
4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline
CID 16959579
1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine
CID 106748927
4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
CID 78907044
3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide
CID 55516517
(1R,2R,6R,7R)-4-[4-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775356
4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 95981827
2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496144
4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide
CID 136585433

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide (CID 11938968) is 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide is C[C@@H]1[C@@H](C)CCC[C@H]1Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is BGUDCWMJVGBANC-HOSYDEDBSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-9-4-3-5-12(10(9)2)16-13-7-6-11(22(15,20)21)8-14(13)17(18)19/h6-10,12,16H,3-5H2,1-2H3,(H2,15,20,21)/t9-,10+,12+/m0/s1.
What are the key properties of 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide?
4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 327.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 11938968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).