2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile

C12H13ClN2O2S — CID 81181811

IUPAC2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CS(=O)(=O)c2ccc(N)cc2Cl)CC1
InChIInChI=1S/C12H13ClN2O2S/c13-10-7-9(15)1-2-11(10)18(16,17)8-12(3-4-12)5-6-14/h1-2,7H,3-5,8,15H2
InChIKeyDCIARQBBQPUWFG-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.39
Rot. Bonds4

About 2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile

2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile (PubChem CID 81181811) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile
PubChem CID81181811
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CS(=O)(=O)c2ccc(N)cc2Cl)CC1
InChIInChI=1S/C12H13ClN2O2S/c13-10-7-9(15)1-2-11(10)18(16,17)8-12(3-4-12)5-6-14/h1-2,7H,3-5,8,15H2
InChIKeyDCIARQBBQPUWFG-UHFFFAOYSA-N
XLogP2.39
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile
CID 81181470
4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81181647
2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
CID 65493456
2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile
CID 65492218
2-[1-[(4-tert-butylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
CID 65495316
3-chloro-4-[(4-fluorophenyl)methylsulfonyl]aniline
CID 81182049
2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
CID 65494084
2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile
CID 106585514
4-amino-2-chlorobenzenesulfonamide
CID 12533522
2-[1-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile
CID 106585523
3-chloro-4-[(3-chlorophenyl)methylsulfonyl]aniline
CID 81182717
3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline
CID 81181655

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile (CID 81181811) is 2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile is N#CCC1(CS(=O)(=O)c2ccc(N)cc2Cl)CC1.
What is the InChIKey of 2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
The InChIKey is DCIARQBBQPUWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-10-7-9(15)1-2-11(10)18(16,17)8-12(3-4-12)5-6-14/h1-2,7H,3-5,8,15H2.
What are the key properties of 2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile has a molecular weight of 284.77 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-amino-2-chlorophenyl)sulfonylmethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 81181811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).