2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile

C18H21N5O2S — CID 155981899

IUPAC2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1cnc(N(C)C2CCCN(S(=O)(=O)c3ccccc3C#N)C2)nc1
InChIInChI=1S/C18H21N5O2S/c1-14-11-20-18(21-12-14)22(2)16-7-5-9-23(13-16)26(24,25)17-8-4-3-6-15(17)10-19/h3-4,6,8,11-12,16H,5,7,9,13H2,1-2H3
InChIKeyRVUZUKISDKBJMP-UHFFFAOYSA-N
MW371.47 g/mol
LogP1.95
Rot. Bonds4

About 2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile

2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 155981899) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID155981899
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1cnc(N(C)C2CCCN(S(=O)(=O)c3ccccc3C#N)C2)nc1
InChIInChI=1S/C18H21N5O2S/c1-14-11-20-18(21-12-14)22(2)16-7-5-9-23(13-16)26(24,25)17-8-4-3-6-15(17)10-19/h3-4,6,8,11-12,16H,5,7,9,13H2,1-2H3
InChIKeyRVUZUKISDKBJMP-UHFFFAOYSA-N
XLogP1.95
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-aminopiperidin-1-yl)sulfonylbenzonitrile
CID 43096470
N-[1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-N,5-dimethylpyrimidin-2-amine
CID 155977466
2-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 62358133
4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 155981841
2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 110638544
2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile
CID 114500080
2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile
CID 18445246
2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63264321
5-[3-(dimethylamino)piperidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 115630482
2-(2-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 3523290
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile
CID 66371644
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207

Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile (CID 155981899) is 2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile is Cc1cnc(N(C)C2CCCN(S(=O)(=O)c3ccccc3C#N)C2)nc1.
What is the InChIKey of 2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is RVUZUKISDKBJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-14-11-20-18(21-12-14)22(2)16-7-5-9-23(13-16)26(24,25)17-8-4-3-6-15(17)10-19/h3-4,6,8,11-12,16H,5,7,9,13H2,1-2H3.
What are the key properties of 2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?
2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 371.47 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 155981899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).