2-chloro-6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride

C16H21Cl2N3O2S — CID 119987396

IUPAC2-chloro-6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCl.N#Cc1c(Cl)cccc1S(=O)(=O)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C16H20ClN3O2S.ClH/c17-15-2-1-3-16(14(15)10-18)23(21,22)20-8-6-13(7-9-20)19-11-12-4-5-12;/h1-3,12-13,19H,4-9,11H2;1H
InChIKeyUSNHAAHDUSXFKG-UHFFFAOYSA-N
MW390.34 g/mol
LogP2.79
Rot. Bonds5

About 2-chloro-6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride

2-chloro-6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride (PubChem CID 119987396) has the molecular formula C16H21Cl2N3O2S and a molecular weight of 390.34 g/mol. Its IUPAC name is 2-chloro-6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name2-chloro-6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
PubChem CID119987396
Molecular FormulaC16H21Cl2N3O2S
Molecular Weight390.34 g/mol
Exact Mass389.07
IUPAC Name2-chloro-6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCl.N#Cc1c(Cl)cccc1S(=O)(=O)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C16H20ClN3O2S.ClH/c17-15-2-1-3-16(14(15)10-18)23(21,22)20-8-6-13(7-9-20)19-11-12-4-5-12;/h1-3,12-13,19H,4-9,11H2;1H
InChIKeyUSNHAAHDUSXFKG-UHFFFAOYSA-N
XLogP2.79
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopropylmethyl)-1-(2,3-dichlorophenyl)sulfonylpiperidin-4-amine
CID 119987433
2-(4-aminopiperidin-1-yl)sulfonyl-6-chlorobenzonitrile;hydrochloride
CID 119958960
1-(2-chloro-6-fluorophenyl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 120711455
N-(cyclopropylmethyl)-1-(2-fluoro-3-methylphenyl)sulfonylpiperidin-4-amine
CID 120711454
N-(cyclopropylmethyl)-1-(2,5-dichlorophenyl)sulfonylpiperidin-4-amine
CID 119987518
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 119987403
N-(cyclopropylmethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidin-4-amine
CID 120711470
1-(5-chloro-2-fluorophenyl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine
CID 120894115
1-(3-bromophenyl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 119987758
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine
CID 119987431
5-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
CID 119987763
N-(2-aminoethyl)-1-(3-chloro-2-cyanophenyl)sulfonylpiperidine-3-carboxamide
CID 119971059

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The IUPAC name of 2-chloro-6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride (CID 119987396) is 2-chloro-6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride.
What is the SMILES notation for 2-chloro-6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The canonical SMILES for 2-chloro-6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride is Cl.N#Cc1c(Cl)cccc1S(=O)(=O)N1CCC(NCC2CC2)CC1.
What is the InChIKey of 2-chloro-6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The InChIKey is USNHAAHDUSXFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2S.ClH/c17-15-2-1-3-16(14(15)10-18)23(21,22)20-8-6-13(7-9-20)19-11-12-4-5-12;/h1-3,12-13,19H,4-9,11H2;1H.
What are the key properties of 2-chloro-6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
2-chloro-6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride has a molecular weight of 390.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride is sourced from PubChem (CID 119987396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).