(1S,5R)-N-[1-(4-methylphenyl)piperidin-3-yl]-3-azabicyclo[3.2.0]heptane-3-sulfonamide

C18H27N3O2S — CID 166271940

IUPAC(1S,5R)-N-[1-(4-methylphenyl)piperidin-3-yl]-3-azabicyclo[3.2.0]heptane-3-sulfonamide
SMILESCc1ccc(N2CCCC(NS(=O)(=O)N3C[C@H]4CC[C@H]4C3)C2)cc1
InChIInChI=1S/C18H27N3O2S/c1-14-4-8-18(9-5-14)20-10-2-3-17(13-20)19-24(22,23)21-11-15-6-7-16(15)12-21/h4-5,8-9,15-17,19H,2-3,6-7,10-13H2,1H3/t15-,16+,17?
InChIKeyGJFBMYCLTMXFOJ-SJPCQFCGSA-N
MW349.50 g/mol
LogP2.14
Rot. Bonds4

About (1S,5R)-N-[1-(4-methylphenyl)piperidin-3-yl]-3-azabicyclo[3.2.0]heptane-3-sulfonamide

(1S,5R)-N-[1-(4-methylphenyl)piperidin-3-yl]-3-azabicyclo[3.2.0]heptane-3-sulfonamide (PubChem CID 166271940) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (1S,5R)-N-[1-(4-methylphenyl)piperidin-3-yl]-3-azabicyclo[3.2.0]heptane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5R)-N-[1-(4-methylphenyl)piperidin-3-yl]-3-azabicyclo[3.2.0]heptane-3-sulfonamide
PubChem CID166271940
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(1S,5R)-N-[1-(4-methylphenyl)piperidin-3-yl]-3-azabicyclo[3.2.0]heptane-3-sulfonamide
SMILESCc1ccc(N2CCCC(NS(=O)(=O)N3C[C@H]4CC[C@H]4C3)C2)cc1
InChIInChI=1S/C18H27N3O2S/c1-14-4-8-18(9-5-14)20-10-2-3-17(13-20)19-24(22,23)21-11-15-6-7-16(15)12-21/h4-5,8-9,15-17,19H,2-3,6-7,10-13H2,1H3/t15-,16+,17?
InChIKeyGJFBMYCLTMXFOJ-SJPCQFCGSA-N
XLogP2.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-(4-methylphenyl)piperidin-3-amine
CID 83993791
N-[1-(4-methylsulfonylphenyl)piperidin-3-yl]methanesulfonamide
CID 163354197
N-(cyclopropylmethyl)-1-(4-methylphenyl)piperidin-3-amine
CID 83996558
N-methyl-1-(4-methylsulfonylphenyl)piperidin-3-amine
CID 62546364
N-(2,2-difluoroethyl)-1-(4-methylphenyl)piperidin-3-amine
CID 83993100
[(3R)-1-phenylpiperidin-3-yl]carbamic acid
CID 89499357
(3R)-N-methyl-1-(4-methylphenyl)pyrrolidin-3-amine
CID 93285994
1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea
CID 111508504
N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]azepane-1-sulfonamide
CID 94639342
N-[(3R)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]methanesulfonamide
CID 95629495
(2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide
CID 125138833
benzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate
CID 123991953

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[1-(4-methylphenyl)piperidin-3-yl]-3-azabicyclo[3.2.0]heptane-3-sulfonamide?
The IUPAC name of (1S,5R)-N-[1-(4-methylphenyl)piperidin-3-yl]-3-azabicyclo[3.2.0]heptane-3-sulfonamide (CID 166271940) is (1S,5R)-N-[1-(4-methylphenyl)piperidin-3-yl]-3-azabicyclo[3.2.0]heptane-3-sulfonamide.
What is the SMILES notation for (1S,5R)-N-[1-(4-methylphenyl)piperidin-3-yl]-3-azabicyclo[3.2.0]heptane-3-sulfonamide?
The canonical SMILES for (1S,5R)-N-[1-(4-methylphenyl)piperidin-3-yl]-3-azabicyclo[3.2.0]heptane-3-sulfonamide is Cc1ccc(N2CCCC(NS(=O)(=O)N3C[C@H]4CC[C@H]4C3)C2)cc1.
What is the InChIKey of (1S,5R)-N-[1-(4-methylphenyl)piperidin-3-yl]-3-azabicyclo[3.2.0]heptane-3-sulfonamide?
The InChIKey is GJFBMYCLTMXFOJ-SJPCQFCGSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-14-4-8-18(9-5-14)20-10-2-3-17(13-20)19-24(22,23)21-11-15-6-7-16(15)12-21/h4-5,8-9,15-17,19H,2-3,6-7,10-13H2,1H3/t15-,16+,17?.
What are the key properties of (1S,5R)-N-[1-(4-methylphenyl)piperidin-3-yl]-3-azabicyclo[3.2.0]heptane-3-sulfonamide?
(1S,5R)-N-[1-(4-methylphenyl)piperidin-3-yl]-3-azabicyclo[3.2.0]heptane-3-sulfonamide has a molecular weight of 349.50 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[1-(4-methylphenyl)piperidin-3-yl]-3-azabicyclo[3.2.0]heptane-3-sulfonamide is sourced from PubChem (CID 166271940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).