N-[4-[(4-cyclopentyloxy-3-ethylanilino)-hydroxymethyl]cyclohexyl]propane-2-sulfonamide

C23H38N2O4S — CID 71168776

IUPACN-[4-[(4-cyclopentyloxy-3-ethylanilino)-hydroxymethyl]cyclohexyl]propane-2-sulfonamide
SMILESCCc1cc(NC(O)C2CCC(NS(=O)(=O)C(C)C)CC2)ccc1OC1CCCC1
InChIInChI=1S/C23H38N2O4S/c1-4-17-15-20(13-14-22(17)29-21-7-5-6-8-21)24-23(26)18-9-11-19(12-10-18)25-30(27,28)16(2)3/h13-16,18-19,21,23-26H,4-12H2,1-3H3
InChIKeyWVAIMYMTQDPSRS-UHFFFAOYSA-N
MW438.63 g/mol
LogP4.19
Rot. Bonds9

About N-[4-[(4-cyclopentyloxy-3-ethylanilino)-hydroxymethyl]cyclohexyl]propane-2-sulfonamide

N-[4-[(4-cyclopentyloxy-3-ethylanilino)-hydroxymethyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 71168776) has the molecular formula C23H38N2O4S and a molecular weight of 438.63 g/mol. Its IUPAC name is N-[4-[(4-cyclopentyloxy-3-ethylanilino)-hydroxymethyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[(4-cyclopentyloxy-3-ethylanilino)-hydroxymethyl]cyclohexyl]propane-2-sulfonamide
PubChem CID71168776
Molecular FormulaC23H38N2O4S
Molecular Weight438.63 g/mol
Exact Mass438.26
IUPAC NameN-[4-[(4-cyclopentyloxy-3-ethylanilino)-hydroxymethyl]cyclohexyl]propane-2-sulfonamide
SMILESCCc1cc(NC(O)C2CCC(NS(=O)(=O)C(C)C)CC2)ccc1OC1CCCC1
InChIInChI=1S/C23H38N2O4S/c1-4-17-15-20(13-14-22(17)29-21-7-5-6-8-21)24-23(26)18-9-11-19(12-10-18)25-30(27,28)16(2)3/h13-16,18-19,21,23-26H,4-12H2,1-3H3
InChIKeyWVAIMYMTQDPSRS-UHFFFAOYSA-N
XLogP4.19
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.63
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[4-[(4-cyclopentyloxy-3-ethylanilino)-hydroxymethyl]cyclohexyl]propane-2-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-cyclopentyloxy-3-ethylanilino)-hydroxymethyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[(4-cyclopentyloxy-3-ethylanilino)-hydroxymethyl]cyclohexyl]propane-2-sulfonamide (CID 71168776) is N-[4-[(4-cyclopentyloxy-3-ethylanilino)-hydroxymethyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[(4-cyclopentyloxy-3-ethylanilino)-hydroxymethyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[(4-cyclopentyloxy-3-ethylanilino)-hydroxymethyl]cyclohexyl]propane-2-sulfonamide is CCc1cc(NC(O)C2CCC(NS(=O)(=O)C(C)C)CC2)ccc1OC1CCCC1.
What is the InChIKey of N-[4-[(4-cyclopentyloxy-3-ethylanilino)-hydroxymethyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is WVAIMYMTQDPSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4S/c1-4-17-15-20(13-14-22(17)29-21-7-5-6-8-21)24-23(26)18-9-11-19(12-10-18)25-30(27,28)16(2)3/h13-16,18-19,21,23-26H,4-12H2,1-3H3.
What are the key properties of N-[4-[(4-cyclopentyloxy-3-ethylanilino)-hydroxymethyl]cyclohexyl]propane-2-sulfonamide?
N-[4-[(4-cyclopentyloxy-3-ethylanilino)-hydroxymethyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 438.63 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-cyclopentyloxy-3-ethylanilino)-hydroxymethyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 71168776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).