(2S)-2-(benzenesulfonyl)-2-(6-chloro-2-methyl-5-nitropyrimidin-4-yl)acetonitrile

C13H9ClN4O4S — CID 125493683

IUPAC(2S)-2-(benzenesulfonyl)-2-(6-chloro-2-methyl-5-nitropyrimidin-4-yl)acetonitrile
SMILESCc1nc(Cl)c([N+](=O)[O-])c([C@@H](C#N)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C13H9ClN4O4S/c1-8-16-11(12(18(19)20)13(14)17-8)10(7-15)23(21,22)9-5-3-2-4-6-9/h2-6,10H,1H3/t10-/m1/s1
InChIKeyFAVOJTUMDRWJSO-SNVBAGLBSA-N
MW352.76 g/mol
LogP2.39
Rot. Bonds4

About (2S)-2-(benzenesulfonyl)-2-(6-chloro-2-methyl-5-nitropyrimidin-4-yl)acetonitrile

(2S)-2-(benzenesulfonyl)-2-(6-chloro-2-methyl-5-nitropyrimidin-4-yl)acetonitrile (PubChem CID 125493683) has the molecular formula C13H9ClN4O4S and a molecular weight of 352.76 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonyl)-2-(6-chloro-2-methyl-5-nitropyrimidin-4-yl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonyl)-2-(6-chloro-2-methyl-5-nitropyrimidin-4-yl)acetonitrile
PubChem CID125493683
Molecular FormulaC13H9ClN4O4S
Molecular Weight352.76 g/mol
Exact Mass352.00
IUPAC Name(2S)-2-(benzenesulfonyl)-2-(6-chloro-2-methyl-5-nitropyrimidin-4-yl)acetonitrile
SMILESCc1nc(Cl)c([N+](=O)[O-])c([C@@H](C#N)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C13H9ClN4O4S/c1-8-16-11(12(18(19)20)13(14)17-8)10(7-15)23(21,22)9-5-3-2-4-6-9/h2-6,10H,1H3/t10-/m1/s1
InChIKeyFAVOJTUMDRWJSO-SNVBAGLBSA-N
XLogP2.39
TPSA126.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.76
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile
CID 3858690
(2R)-2-(benzenesulfonyl)-2-(2-chloro-3-pyridinyl)acetonitrile
CID 125491707
2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile
CID 10400985
2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile
CID 10424403
2-(benzenesulfonyl)-2-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-5-nitropyrimidin-4-yl]-N-methylethanimine
CID 129211779
1,3-dichloro-4-nitroisoquinoline
CID 163932905
(2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile
CID 2305760
(2R)-2-(benzenesulfonyl)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]acetonitrile
CID 2058698
2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile
CID 10496014
(2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 2305772
2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile
CID 42894575
2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile
CID 3591238

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonyl)-2-(6-chloro-2-methyl-5-nitropyrimidin-4-yl)acetonitrile?
The IUPAC name of (2S)-2-(benzenesulfonyl)-2-(6-chloro-2-methyl-5-nitropyrimidin-4-yl)acetonitrile (CID 125493683) is (2S)-2-(benzenesulfonyl)-2-(6-chloro-2-methyl-5-nitropyrimidin-4-yl)acetonitrile.
What is the SMILES notation for (2S)-2-(benzenesulfonyl)-2-(6-chloro-2-methyl-5-nitropyrimidin-4-yl)acetonitrile?
The canonical SMILES for (2S)-2-(benzenesulfonyl)-2-(6-chloro-2-methyl-5-nitropyrimidin-4-yl)acetonitrile is Cc1nc(Cl)c([N+](=O)[O-])c([C@@H](C#N)S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of (2S)-2-(benzenesulfonyl)-2-(6-chloro-2-methyl-5-nitropyrimidin-4-yl)acetonitrile?
The InChIKey is FAVOJTUMDRWJSO-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H9ClN4O4S/c1-8-16-11(12(18(19)20)13(14)17-8)10(7-15)23(21,22)9-5-3-2-4-6-9/h2-6,10H,1H3/t10-/m1/s1.
What are the key properties of (2S)-2-(benzenesulfonyl)-2-(6-chloro-2-methyl-5-nitropyrimidin-4-yl)acetonitrile?
(2S)-2-(benzenesulfonyl)-2-(6-chloro-2-methyl-5-nitropyrimidin-4-yl)acetonitrile has a molecular weight of 352.76 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonyl)-2-(6-chloro-2-methyl-5-nitropyrimidin-4-yl)acetonitrile is sourced from PubChem (CID 125493683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).