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

C34H43N3O4S — CID 70153397

IUPACbenzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate
SMILESCN(CC(C)(CCN1CCC(NCC=CC(=O)OCc2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H43N3O4S/c1-34(30-15-8-4-9-16-30,28-36(2)42(39,40)32-17-10-5-11-18-32)22-26-37-24-20-31(21-25-37)35-23-12-19-33(38)41-27-29-13-6-3-7-14-29/h3-19,31,35H,20-28H2,1-2H3
InChIKeyBRAANDOTIVTNFO-UHFFFAOYSA-N
MW589.80 g/mol
LogP5.01
Rot. Bonds14

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

benzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate (PubChem CID 70153397) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is benzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate.

Molecular Properties

Compound Namebenzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate
PubChem CID70153397
Molecular FormulaC34H43N3O4S
Molecular Weight589.80 g/mol
Exact Mass589.30
IUPAC Namebenzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate
SMILESCN(CC(C)(CCN1CCC(NCC=CC(=O)OCc2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H43N3O4S/c1-34(30-15-8-4-9-16-30,28-36(2)42(39,40)32-17-10-5-11-18-32)22-26-37-24-20-31(21-25-37)35-23-12-19-33(38)41-27-29-13-6-3-7-14-29/h3-19,31,35H,20-28H2,1-2H3
InChIKeyBRAANDOTIVTNFO-UHFFFAOYSA-N
XLogP5.01
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid
CID 57371988
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 22894066
N-[(2S)-4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide
CID 5275836
N-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide
CID 6320583
tert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 90323145
(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
tert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate
CID 158513943
(7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
CID 90322569
benzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride
CID 70261978
benzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate
CID 18407117
(4-nitrophenyl)methyl N-[8-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylcarbamate
CID 90323132
2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutyl]amino]propanoic acid
CID 54458793

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate?
The IUPAC name of benzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate (CID 70153397) is benzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate.
What is the SMILES notation for benzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate?
The canonical SMILES for benzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate is CN(CC(C)(CCN1CCC(NCC=CC(=O)OCc2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of benzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate?
The InChIKey is BRAANDOTIVTNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-34(30-15-8-4-9-16-30,28-36(2)42(39,40)32-17-10-5-11-18-32)22-26-37-24-20-31(21-25-37)35-23-12-19-33(38)41-27-29-13-6-3-7-14-29/h3-19,31,35H,20-28H2,1-2H3.
What are the key properties of benzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate?
benzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate has a molecular weight of 589.80 g/mol, XLogP of 5.01, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate is sourced from PubChem (CID 70153397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).