2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile

C19H20ClN3O2S — CID 133286018

IUPAC2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1NCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H20ClN3O2S/c20-17-6-7-19(16(12-17)13-21)22-14-15-8-10-23(11-9-15)26(24,25)18-4-2-1-3-5-18/h1-7,12,15,22H,8-11,14H2
InChIKeyKAJNBWYVTCMUEA-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.72
Rot. Bonds5

About 2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile

2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile (PubChem CID 133286018) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile
PubChem CID133286018
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1NCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H20ClN3O2S/c20-17-6-7-19(16(12-17)13-21)22-14-15-8-10-23(11-9-15)26(24,25)18-4-2-1-3-5-18/h1-7,12,15,22H,8-11,14H2
InChIKeyKAJNBWYVTCMUEA-UHFFFAOYSA-N
XLogP3.72
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 63511523
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 60604909
4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile
CID 63082092
1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066
2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chlorobenzonitrile
CID 63683697
1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 50822738
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131066
2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 91049319
2-(cyclopropylmethylamino)-5-[[[1-[4-[cyclopropyl(methyl)amino]phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile
CID 87663068
1-(benzenesulfonyl)-4-(3-chlorophenoxy)piperidine
CID 110358894
N-[1-(benzenesulfonyl)piperidin-4-yl]-2,5-dichlorobenzamide
CID 108561561

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile?
The IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile (CID 133286018) is 2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile?
The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile is N#Cc1cc(Cl)ccc1NCC1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile?
The InChIKey is KAJNBWYVTCMUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c20-17-6-7-19(16(12-17)13-21)22-14-15-8-10-23(11-9-15)26(24,25)18-4-2-1-3-5-18/h1-7,12,15,22H,8-11,14H2.
What are the key properties of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile?
2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile has a molecular weight of 389.91 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile is sourced from PubChem (CID 133286018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).