4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide

C15H23N3O5S — CID 67126805

IUPAC4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide
SMILESCCC1(O)CCC(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H23N3O5S/c1-2-15(19)7-5-11(6-8-15)10-17-13-4-3-12(24(16,22)23)9-14(13)18(20)21/h3-4,9,11,17,19H,2,5-8,10H2,1H3,(H2,16,22,23)
InChIKeyDPCXGUJGYTWNBU-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.99
Rot. Bonds6

About 4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide

4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide (PubChem CID 67126805) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide
PubChem CID67126805
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide
SMILESCCC1(O)CCC(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H23N3O5S/c1-2-15(19)7-5-11(6-8-15)10-17-13-4-3-12(24(16,22)23)9-14(13)18(20)21/h3-4,9,11,17,19H,2,5-8,10H2,1H3,(H2,16,22,23)
InChIKeyDPCXGUJGYTWNBU-UHFFFAOYSA-N
XLogP1.99
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.99
H-Bond Donors ≤ 53
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'}

Analyze 4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)benzenesulfonamide
CID 67170490
4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410060
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080
3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide
CID 147332606
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410818
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
N-[4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 175767694
3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269651
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide (CID 67126805) is 4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide is CCC1(O)CCC(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is DPCXGUJGYTWNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-2-15(19)7-5-11(6-8-15)10-17-13-4-3-12(24(16,22)23)9-14(13)18(20)21/h3-4,9,11,17,19H,2,5-8,10H2,1H3,(H2,16,22,23).
What are the key properties of 4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide?
4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 357.43 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67126805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).