N-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide

C16H22N4O2S — CID 129187407

IUPACN-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide
SMILESN#CN1CCC(NS(=O)(=O)N2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C16H22N4O2S/c17-13-19-9-8-16(12-19)18-23(21,22)20-10-6-15(7-11-20)14-4-2-1-3-5-14/h1-5,15-16,18H,6-12H2
InChIKeyMJCPNXPIXVSDCM-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.26
Rot. Bonds4

About N-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide

N-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide (PubChem CID 129187407) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide
PubChem CID129187407
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide
SMILESN#CN1CCC(NS(=O)(=O)N2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C16H22N4O2S/c17-13-19-9-8-16(12-19)18-23(21,22)20-10-6-15(7-11-20)14-4-2-1-3-5-14/h1-5,15-16,18H,6-12H2
InChIKeyMJCPNXPIXVSDCM-UHFFFAOYSA-N
XLogP1.26
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

US11091488, Example 62
CID 129187423
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US9994546, Example 64
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CID 118297902
US10233152, Example 41
CID 129279605
US10233152, Example 129
CID 129279635
US10233152, Example 59
CID 129279834
2-[(1-Benzylpiperidin-3-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 56658397
2-(2-Phenylethyl)-1-(1-pyrrolidinylsulfonyl)piperidine
CID 56910692
(3R*,4S*)-1-[(4-methyl-1-piperidinyl)sulfonyl]-4-phenyl-3-pyrrolidinamine
CID 72854703
(3R*,4S*)-1-[(4-methoxy-1-piperidinyl)sulfonyl]-4-phenyl-3-pyrrolidinamine
CID 72856761
(3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[(4-methylpiperidin-1-yl)sulfonyl]pyrrolidin-3-amine
CID 72885084

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide (CID 129187407) is N-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide is N#CN1CCC(NS(=O)(=O)N2CCC(c3ccccc3)CC2)C1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide?
The InChIKey is MJCPNXPIXVSDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c17-13-19-9-8-16(12-19)18-23(21,22)20-10-6-15(7-11-20)14-4-2-1-3-5-14/h1-5,15-16,18H,6-12H2.
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide?
N-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide has a molecular weight of 334.44 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide is sourced from PubChem (CID 129187407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).