benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride

C30H40ClN3O5S2 — CID 18407150

IUPACbenzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride
SMILESCN(CC(CCN1CCC(N(CCO)C(=O)OCc2ccccc2)CC1)c1ccsc1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C30H39N3O5S2.ClH/c1-31(40(36,37)29-10-6-3-7-11-29)22-26(27-15-21-39-24-27)12-16-32-17-13-28(14-18-32)33(19-20-34)30(35)38-23-25-8-4-2-5-9-25;/h2-11,15,21,24,26,28,34H,12-14,16-20,22-23H2,1H3;1H
InChIKeyHQWRFZWSBCZBPC-UHFFFAOYSA-N
MW622.25 g/mol
LogP5.06
Rot. Bonds13

About benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride (PubChem CID 18407150) has the molecular formula C30H40ClN3O5S2 and a molecular weight of 622.25 g/mol. Its IUPAC name is benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride
PubChem CID18407150
Molecular FormulaC30H40ClN3O5S2
Molecular Weight622.25 g/mol
Exact Mass621.21
IUPAC Namebenzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride
SMILESCN(CC(CCN1CCC(N(CCO)C(=O)OCc2ccccc2)CC1)c1ccsc1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C30H39N3O5S2.ClH/c1-31(40(36,37)29-10-6-3-7-11-29)22-26(27-15-21-39-24-27)12-16-32-17-13-28(14-18-32)33(19-20-34)30(35)38-23-25-8-4-2-5-9-25;/h2-11,15,21,24,26,28,34H,12-14,16-20,22-23H2,1H3;1H
InChIKeyHQWRFZWSBCZBPC-UHFFFAOYSA-N
XLogP5.06
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.25
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride 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

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate
CID 18407142
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride
CID 18407156
benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride
CID 70151941
(4-nitrophenyl)methyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate;hydrochloride
CID 22893972
(4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate
CID 18407173
benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate
CID 57153781
benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 57029005
benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate
CID 22893989
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-2-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate
CID 18407123
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate;hydrochloride
CID 70153236
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate
CID 3006654
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride
CID 22893970

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride?
The IUPAC name of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride (CID 18407150) is benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride?
The canonical SMILES for benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride is CN(CC(CCN1CCC(N(CCO)C(=O)OCc2ccccc2)CC1)c1ccsc1)S(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride?
The InChIKey is HQWRFZWSBCZBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5S2.ClH/c1-31(40(36,37)29-10-6-3-7-11-29)22-26(27-15-21-39-24-27)12-16-32-17-13-28(14-18-32)33(19-20-34)30(35)38-23-25-8-4-2-5-9-25;/h2-11,15,21,24,26,28,34H,12-14,16-20,22-23H2,1H3;1H.
What are the key properties of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride?
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride has a molecular weight of 622.25 g/mol, XLogP of 5.06, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride is sourced from PubChem (CID 18407150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).