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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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).