4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide

C14H21N3O5S — CID 67126671

IUPAC4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide
SMILESCN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CCC(C)(O)CC1
InChIInChI=1S/C14H21N3O5S/c1-14(18)7-5-10(6-8-14)16(2)12-4-3-11(23(15,21)22)9-13(12)17(19)20/h3-4,9-10,18H,5-8H2,1-2H3,(H2,15,21,22)
InChIKeyAFGAYPOKVFVSQC-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.37
Rot. Bonds4

About 4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide

4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide (PubChem CID 67126671) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide
PubChem CID67126671
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide
SMILESCN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CCC(C)(O)CC1
InChIInChI=1S/C14H21N3O5S/c1-14(18)7-5-10(6-8-14)16(2)12-4-3-11(23(15,21)22)9-13(12)17(19)20/h3-4,9-10,18H,5-8H2,1-2H3,(H2,15,21,22)
InChIKeyAFGAYPOKVFVSQC-UHFFFAOYSA-N
XLogP1.37
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.37
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-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide
CID 66181631
4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide
CID 67126387
3-amino-4-[cyclopropyl(methyl)amino]benzenesulfonamide
CID 43264692
2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid
CID 62637022
4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide
CID 67126438
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide
CID 146472447
4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide
CID 67126992
[4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol
CID 75362784
4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 66181841
4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 86801776
1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 146088174

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide (CID 67126671) is 4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide is CN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CCC(C)(O)CC1.
What is the InChIKey of 4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is AFGAYPOKVFVSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-14(18)7-5-10(6-8-14)16(2)12-4-3-11(23(15,21)22)9-13(12)17(19)20/h3-4,9-10,18H,5-8H2,1-2H3,(H2,15,21,22).
What are the key properties of 4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide?
4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 343.41 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67126671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).