4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile

C17H23N3O2S — CID 119987403

IUPAC4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C17H23N3O2S/c1-13-10-15(11-18)4-5-17(13)23(21,22)20-8-6-16(7-9-20)19-12-14-2-3-14/h4-5,10,14,16,19H,2-3,6-9,12H2,1H3
InChIKeyNZDFLUOFRQPMFX-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.02
Rot. Bonds5

About 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile

4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile (PubChem CID 119987403) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
PubChem CID119987403
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C17H23N3O2S/c1-13-10-15(11-18)4-5-17(13)23(21,22)20-8-6-16(7-9-20)19-12-14-2-3-14/h4-5,10,14,16,19H,2-3,6-9,12H2,1H3
InChIKeyNZDFLUOFRQPMFX-UHFFFAOYSA-N
XLogP2.02
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-methylphenyl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 120711384
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 119987849
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103828847
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 119962403
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602
N-(cyclopropylmethyl)-1-(2,5-dimethylfuran-3-yl)sulfonylpiperidin-4-amine
CID 86784647
N-(cyclopropylmethyl)-1-(2,4-difluoro-5-methylphenyl)sulfonylpiperidin-4-amine
CID 119987503
N-(cyclopropylmethyl)-1-(2-fluoro-3-methylphenyl)sulfonylpiperidin-4-amine
CID 120711454
3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 120875015
4-(4-amino-3-ethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 106998996
2-chloro-6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119987396
N-(cyclopropylmethyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine
CID 119987410

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile?
The IUPAC name of 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile (CID 119987403) is 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile.
What is the SMILES notation for 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile?
The canonical SMILES for 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile is Cc1cc(C#N)ccc1S(=O)(=O)N1CCC(NCC2CC2)CC1.
What is the InChIKey of 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile?
The InChIKey is NZDFLUOFRQPMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13-10-15(11-18)4-5-17(13)23(21,22)20-8-6-16(7-9-20)19-12-14-2-3-14/h4-5,10,14,16,19H,2-3,6-9,12H2,1H3.
What are the key properties of 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile?
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile has a molecular weight of 333.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile is sourced from PubChem (CID 119987403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).