benzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate

C33H41N3O4S — CID 18407117

IUPACbenzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate
SMILESC=CC(NC1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H41N3O4S/c1-3-32(33(37)40-26-27-13-7-4-8-14-27)34-30-20-23-36(24-21-30)22-19-29(28-15-9-5-10-16-28)25-35(2)41(38,39)31-17-11-6-12-18-31/h3-18,29-30,32,34H,1,19-26H2,2H3
InChIKeyHCTMEPFCXUYCTJ-UHFFFAOYSA-N
MW575.78 g/mol
LogP4.83
Rot. Bonds14

About benzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate

benzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate (PubChem CID 18407117) has the molecular formula C33H41N3O4S and a molecular weight of 575.78 g/mol. Its IUPAC name is benzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate.

Molecular Properties

Compound Namebenzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate
PubChem CID18407117
Molecular FormulaC33H41N3O4S
Molecular Weight575.78 g/mol
Exact Mass575.28
IUPAC Namebenzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate
SMILESC=CC(NC1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H41N3O4S/c1-3-32(33(37)40-26-27-13-7-4-8-14-27)34-30-20-23-36(24-21-30)22-19-29(28-15-9-5-10-16-28)25-35(2)41(38,39)31-17-11-6-12-18-31/h3-18,29-30,32,34H,1,19-26H2,2H3
InChIKeyHCTMEPFCXUYCTJ-UHFFFAOYSA-N
XLogP4.83
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.78
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 57029005
benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate
CID 57153781
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate
CID 18407142
benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride
CID 70151941
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride
CID 18407156
N-[4-[4-(ethylamino)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide
CID 23285271
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate;hydrochloride
CID 70153236
benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate
CID 22893989
N-methyl-N-(2-phenyl-4-piperidin-1-ylbutyl)benzenesulfonamide
CID 23285239
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate;hydrochloride
CID 18407150
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-2-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate
CID 18407123
benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride
CID 70259501

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate?
The IUPAC name of benzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate (CID 18407117) is benzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate.
What is the SMILES notation for benzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate?
The canonical SMILES for benzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate is C=CC(NC1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate?
The InChIKey is HCTMEPFCXUYCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4S/c1-3-32(33(37)40-26-27-13-7-4-8-14-27)34-30-20-23-36(24-21-30)22-19-29(28-15-9-5-10-16-28)25-35(2)41(38,39)31-17-11-6-12-18-31/h3-18,29-30,32,34H,1,19-26H2,2H3.
What are the key properties of benzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate?
benzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate has a molecular weight of 575.78 g/mol, XLogP of 4.83, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate is sourced from PubChem (CID 18407117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).