benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride

C33H44ClN3O5S — CID 70151941

IUPACbenzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride
SMILESCOCCN(C(=O)OCc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1.Cl
InChIInChI=1S/C33H43N3O5S.ClH/c1-34(42(38,39)32-16-10-5-11-17-32)26-30(29-14-8-4-9-15-29)18-21-35-22-19-31(20-23-35)36(24-25-40-2)33(37)41-27-28-12-6-3-7-13-28;/h3-17,30-31H,18-27H2,1-2H3;1H/t30-;/m1./s1
InChIKeyAJNVIMYMVDKYGC-VNUFCWELSA-N
MW630.25 g/mol
LogP5.65
Rot. Bonds14

About benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride

benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride (PubChem CID 70151941) has the molecular formula C33H44ClN3O5S and a molecular weight of 630.25 g/mol. Its IUPAC name is benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride
PubChem CID70151941
Molecular FormulaC33H44ClN3O5S
Molecular Weight630.25 g/mol
Exact Mass629.27
IUPAC Namebenzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride
SMILESCOCCN(C(=O)OCc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1.Cl
InChIInChI=1S/C33H43N3O5S.ClH/c1-34(42(38,39)32-16-10-5-11-17-32)26-30(29-14-8-4-9-15-29)18-21-35-22-19-31(20-23-35)36(24-25-40-2)33(37)41-27-28-12-6-3-7-13-28;/h3-17,30-31H,18-27H2,1-2H3;1H/t30-;/m1./s1
InChIKeyAJNVIMYMVDKYGC-VNUFCWELSA-N
XLogP5.65
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.25
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride
CID 18407156
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate
CID 18407142
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-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride
CID 18407150
benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate
CID 22893989
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate;hydrochloride
CID 70153236
benzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate
CID 18407117
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-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride
CID 22893970
(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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride?
The IUPAC name of benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride (CID 70151941) is benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride?
The canonical SMILES for benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride is COCCN(C(=O)OCc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1.Cl.
What is the InChIKey of benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride?
The InChIKey is AJNVIMYMVDKYGC-VNUFCWELSA-N. The full InChI is InChI=1S/C33H43N3O5S.ClH/c1-34(42(38,39)32-16-10-5-11-17-32)26-30(29-14-8-4-9-15-29)18-21-35-22-19-31(20-23-35)36(24-25-40-2)33(37)41-27-28-12-6-3-7-13-28;/h3-17,30-31H,18-27H2,1-2H3;1H/t30-;/m1./s1.
What are the key properties of benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride?
benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride has a molecular weight of 630.25 g/mol, XLogP of 5.65, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride is sourced from PubChem (CID 70151941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).