2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C30H42N4O4S — CID 11642511

IUPAC2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCC(N3CCCCC3)CC2)ccc2c1CCCC2
InChIInChI=1S/C30H42N4O4S/c35-30(36)29-25-10-3-2-9-23(25)13-14-27(29)32-39(37,38)28-12-5-4-11-26(28)31-17-8-18-33-21-15-24(16-22-33)34-19-6-1-7-20-34/h4-5,11-14,24,31-32H,1-3,6-10,15-22H2,(H,35,36)
InChIKeyRMTMVSAWPQDVLL-UHFFFAOYSA-N
MW554.76 g/mol
LogP4.82
Rot. Bonds10

About 2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11642511) has the molecular formula C30H42N4O4S and a molecular weight of 554.76 g/mol. Its IUPAC name is 2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11642511
Molecular FormulaC30H42N4O4S
Molecular Weight554.76 g/mol
Exact Mass554.29
IUPAC Name2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCC(N3CCCCC3)CC2)ccc2c1CCCC2
InChIInChI=1S/C30H42N4O4S/c35-30(36)29-25-10-3-2-9-23(25)13-14-27(29)32-39(37,38)28-12-5-4-11-26(28)31-17-8-18-33-21-15-24(16-22-33)34-19-6-1-7-20-34/h4-5,11-14,24,31-32H,1-3,6-10,15-22H2,(H,35,36)
InChIKeyRMTMVSAWPQDVLL-UHFFFAOYSA-N
XLogP4.82
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.76
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylic acid
CID 68863364
2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11670027
2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11677588
2-[[2-[2-(dipropylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68864056
(8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68863555
2-[(4-phenylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68866403
2-[[2-[3-(diethylamino)propylamino]-5-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11627073
N-[2-oxo-2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide
CID 24900839
tert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate
CID 11548561
1-phenyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-one
CID 69351372
2-[(2-chloro-6-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68866616
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 87005803

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11642511) is 2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCC(N3CCCCC3)CC2)ccc2c1CCCC2.
What is the InChIKey of 2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is RMTMVSAWPQDVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O4S/c35-30(36)29-25-10-3-2-9-23(25)13-14-27(29)32-39(37,38)28-12-5-4-11-26(28)31-17-8-18-33-21-15-24(16-22-33)34-19-6-1-7-20-34/h4-5,11-14,24,31-32H,1-3,6-10,15-22H2,(H,35,36).
What are the key properties of 2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 554.76 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11642511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).