N-(4-aminobutyl)-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-ethylbenzenesulfonamide

C30H36ClN3O4S — CID 129242052

IUPACN-(4-aminobutyl)-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-ethylbenzenesulfonamide
SMILESCCN(CCCCN)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C30H36ClN3O4S/c1-2-34(18-6-5-16-32)39(35,36)24-11-12-28(31)22(19-24)21-37-30(14-15-30)27-20-33-17-13-25(27)26-7-3-4-8-29(26)38-23-9-10-23/h3-4,7-8,11-13,17,19-20,23H,2,5-6,9-10,14-16,18,21,32H2,1H3
InChIKeyWZTVXBRPFWCCPL-UHFFFAOYSA-N
MW570.15 g/mol
LogP5.90
Rot. Bonds14

About N-(4-aminobutyl)-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-ethylbenzenesulfonamide

N-(4-aminobutyl)-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-ethylbenzenesulfonamide (PubChem CID 129242052) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.15 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-ethylbenzenesulfonamide
PubChem CID129242052
Molecular FormulaC30H36ClN3O4S
Molecular Weight570.15 g/mol
Exact Mass569.21
IUPAC NameN-(4-aminobutyl)-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-ethylbenzenesulfonamide
SMILESCCN(CCCCN)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C30H36ClN3O4S/c1-2-34(18-6-5-16-32)39(35,36)24-11-12-28(31)22(19-24)21-37-30(14-15-30)27-20-33-17-13-25(27)26-7-3-4-8-29(26)38-23-9-10-23/h3-4,7-8,11-13,17,19-20,23H,2,5-6,9-10,14-16,18,21,32H2,1H3
InChIKeyWZTVXBRPFWCCPL-UHFFFAOYSA-N
XLogP5.90
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.15
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(4-aminobutyl)-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-ethylbenzenesulfonamide 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-aminobutyl)-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-ethylbenzenesulfonamide?
The IUPAC name of N-(4-aminobutyl)-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-ethylbenzenesulfonamide (CID 129242052) is N-(4-aminobutyl)-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for N-(4-aminobutyl)-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-ethylbenzenesulfonamide is CCN(CCCCN)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of N-(4-aminobutyl)-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-ethylbenzenesulfonamide?
The InChIKey is WZTVXBRPFWCCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-2-34(18-6-5-16-32)39(35,36)24-11-12-28(31)22(19-24)21-37-30(14-15-30)27-20-33-17-13-25(27)26-7-3-4-8-29(26)38-23-9-10-23/h3-4,7-8,11-13,17,19-20,23H,2,5-6,9-10,14-16,18,21,32H2,1H3.
What are the key properties of N-(4-aminobutyl)-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-ethylbenzenesulfonamide?
N-(4-aminobutyl)-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-ethylbenzenesulfonamide has a molecular weight of 570.15 g/mol, XLogP of 5.90, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 129242052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).