2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride

C25H35ClN2O5S — CID 70042858

IUPAC2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride
SMILESCl.O=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H34N2O5S.ClH/c28-25(29)24(27-33(30,31)19-22-7-2-1-3-8-22)18-21-9-11-23(12-10-21)32-17-5-4-6-20-13-15-26-16-14-20;/h1-3,7-12,20,24,26-27H,4-6,13-19H2,(H,28,29);1H
InChIKeyKUTFRJZVVQDFQA-UHFFFAOYSA-N
MW511.08 g/mol
LogP3.77
Rot. Bonds13

About 2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride

2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride (PubChem CID 70042858) has the molecular formula C25H35ClN2O5S and a molecular weight of 511.08 g/mol. Its IUPAC name is 2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride
PubChem CID70042858
Molecular FormulaC25H35ClN2O5S
Molecular Weight511.08 g/mol
Exact Mass510.20
IUPAC Name2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride
SMILESCl.O=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H34N2O5S.ClH/c28-25(29)24(27-33(30,31)19-22-7-2-1-3-8-22)18-21-9-11-23(12-10-21)32-17-5-4-6-20-13-15-26-16-14-20;/h1-3,7-12,20,24,26-27H,4-6,13-19H2,(H,28,29);1H
InChIKeyKUTFRJZVVQDFQA-UHFFFAOYSA-N
XLogP3.77
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.08
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 10322684
bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid
CID 54237098
methyl (2R)-2-(benzylsulfonylamino)-5-piperidin-4-ylpentanoate
CID 126745967
tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
CID 10371164
(2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 146366024
(2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 59873661
2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 163861673
(2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 146365812
3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid
CID 59922506
(2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 46705425
(2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid
CID 163750315
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide
CID 20663624

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride?
The IUPAC name of 2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride (CID 70042858) is 2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride is Cl.O=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride?
The InChIKey is KUTFRJZVVQDFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S.ClH/c28-25(29)24(27-33(30,31)19-22-7-2-1-3-8-22)18-21-9-11-23(12-10-21)32-17-5-4-6-20-13-15-26-16-14-20;/h1-3,7-12,20,24,26-27H,4-6,13-19H2,(H,28,29);1H.
What are the key properties of 2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride?
2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride has a molecular weight of 511.08 g/mol, XLogP of 3.77, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 70042858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).