6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile

C16H17N3O2S — CID 133392124

IUPAC6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile
SMILESN#Cc1cccc(NCCCS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C16H17N3O2S/c17-12-15-8-4-9-16(19-15)18-10-5-11-22(20,21)13-14-6-2-1-3-7-14/h1-4,6-9H,5,10-11,13H2,(H,18,19)
InChIKeyKIOLMGMWDGCFKQ-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.37
Rot. Bonds7

About 6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile

6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile (PubChem CID 133392124) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile
PubChem CID133392124
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile
SMILESN#Cc1cccc(NCCCS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C16H17N3O2S/c17-12-15-8-4-9-16(19-15)18-10-5-11-22(20,21)13-14-6-2-1-3-7-14/h1-4,6-9H,5,10-11,13H2,(H,18,19)
InChIKeyKIOLMGMWDGCFKQ-UHFFFAOYSA-N
XLogP2.37
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(6-cyano-2-pyridinyl)amino]ethanesulfonamide
CID 86814249
2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile
CID 51106901
6-(3-cyanopropylamino)pyridine-2-carbonitrile
CID 130778540
1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene
CID 52541496
4-(3-phenylpropylsulfonylmethyl)benzonitrile
CID 82178242
6-(3-piperazin-1-ylpropylamino)pyridine-2-carbonitrile
CID 64589579
4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid
CID 64588346
6-[3-(1-methylbenzimidazol-2-yl)propylamino]pyridine-2-carbonitrile
CID 122132143
N-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline
CID 99584576
6-[[4-(aminomethyl)phenyl]methylamino]pyridine-2-carbonitrile
CID 81090675
N-(3-benzylsulfonylpropyl)naphthalene-2-sulfonamide
CID 55663765
4-benzylsulfonylbutan-1-ol
CID 68839757

Frequently Asked Questions

What is the IUPAC name of 6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile?
The IUPAC name of 6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile (CID 133392124) is 6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile.
What is the SMILES notation for 6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile?
The canonical SMILES for 6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile is N#Cc1cccc(NCCCS(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of 6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile?
The InChIKey is KIOLMGMWDGCFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c17-12-15-8-4-9-16(19-15)18-10-5-11-22(20,21)13-14-6-2-1-3-7-14/h1-4,6-9H,5,10-11,13H2,(H,18,19).
What are the key properties of 6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile?
6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile has a molecular weight of 315.40 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile is sourced from PubChem (CID 133392124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).