N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide

C29H34ClN3O5S — CID 129241944

IUPACN-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide
SMILESCN(CCOCCN)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C29H34ClN3O5S/c1-33(15-17-36-16-13-31)39(34,35)23-8-9-27(30)21(18-23)20-37-29(11-12-29)26-19-32-14-10-24(26)25-4-2-3-5-28(25)38-22-6-7-22/h2-5,8-10,14,18-19,22H,6-7,11-13,15-17,20,31H2,1H3
InChIKeyPMKAPTXMXGORKO-UHFFFAOYSA-N
MW572.13 g/mol
LogP4.74
Rot. Bonds14

About N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide

N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide (PubChem CID 129241944) has the molecular formula C29H34ClN3O5S and a molecular weight of 572.13 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide
PubChem CID129241944
Molecular FormulaC29H34ClN3O5S
Molecular Weight572.13 g/mol
Exact Mass571.19
IUPAC NameN-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide
SMILESCN(CCOCCN)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C29H34ClN3O5S/c1-33(15-17-36-16-13-31)39(34,35)23-8-9-27(30)21(18-23)20-37-29(11-12-29)26-19-32-14-10-24(26)25-4-2-3-5-28(25)38-22-6-7-22/h2-5,8-10,14,18-19,22H,6-7,11-13,15-17,20,31H2,1H3
InChIKeyPMKAPTXMXGORKO-UHFFFAOYSA-N
XLogP4.74
TPSA103.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.13
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide 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-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide (CID 129241944) is N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide is CN(CCOCCN)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide?
The InChIKey is PMKAPTXMXGORKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O5S/c1-33(15-17-36-16-13-31)39(34,35)23-8-9-27(30)21(18-23)20-37-29(11-12-29)26-19-32-14-10-24(26)25-4-2-3-5-28(25)38-22-6-7-22/h2-5,8-10,14,18-19,22H,6-7,11-13,15-17,20,31H2,1H3.
What are the key properties of N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide?
N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide has a molecular weight of 572.13 g/mol, XLogP of 4.74, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 129241944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).