2-[2-chloro-5-methyl-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]phenyl]-2-(4-chlorophenyl)acetonitrile

C24H22Cl2N4O2S — CID 5268135

IUPAC2-[2-chloro-5-methyl-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]phenyl]-2-(4-chlorophenyl)acetonitrile
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ccc(S(=O)(=O)N2CCCC2)cn1
InChIInChI=1S/C24H22Cl2N4O2S/c1-16-12-20(21(14-27)17-4-6-18(25)7-5-17)22(26)13-23(16)29-24-9-8-19(15-28-24)33(31,32)30-10-2-3-11-30/h4-9,12-13,15,21H,2-3,10-11H2,1H3,(H,28,29)
InChIKeyIIWYJGRHVDLRBX-UHFFFAOYSA-N
MW501.44 g/mol
LogP5.88
Rot. Bonds6

About 2-[2-chloro-5-methyl-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]phenyl]-2-(4-chlorophenyl)acetonitrile

2-[2-chloro-5-methyl-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]phenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 5268135) has the molecular formula C24H22Cl2N4O2S and a molecular weight of 501.44 g/mol. Its IUPAC name is 2-[2-chloro-5-methyl-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]phenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-5-methyl-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]phenyl]-2-(4-chlorophenyl)acetonitrile
PubChem CID5268135
Molecular FormulaC24H22Cl2N4O2S
Molecular Weight501.44 g/mol
Exact Mass500.08
IUPAC Name2-[2-chloro-5-methyl-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]phenyl]-2-(4-chlorophenyl)acetonitrile
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ccc(S(=O)(=O)N2CCCC2)cn1
InChIInChI=1S/C24H22Cl2N4O2S/c1-16-12-20(21(14-27)17-4-6-18(25)7-5-17)22(26)13-23(16)29-24-9-8-19(15-28-24)33(31,32)30-10-2-3-11-30/h4-9,12-13,15,21H,2-3,10-11H2,1H3,(H,28,29)
InChIKeyIIWYJGRHVDLRBX-UHFFFAOYSA-N
XLogP5.88
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2-methylphenyl)-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268142
4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 4028271
N-[1-(3-fluoro-4-methylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 133350405
N-propan-2-yl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268153
2-[2-chloro-4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483067
2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483041
N-(4-ethoxyphenyl)-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268213
N-[1-(4-chlorophenyl)propyl]-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 55501188
5-piperidin-1-ylsulfonyl-N-prop-2-ynylpyridin-2-amine
CID 9251897
6-(4-chloro-2-methylanilino)-N,N-di(propan-2-yl)pyridine-3-sulfonamide
CID 5267817
methyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate
CID 22544635
2-[(4-chlorophenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7759312

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-methyl-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]phenyl]-2-(4-chlorophenyl)acetonitrile?
The IUPAC name of 2-[2-chloro-5-methyl-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]phenyl]-2-(4-chlorophenyl)acetonitrile (CID 5268135) is 2-[2-chloro-5-methyl-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]phenyl]-2-(4-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-[2-chloro-5-methyl-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]phenyl]-2-(4-chlorophenyl)acetonitrile?
The canonical SMILES for 2-[2-chloro-5-methyl-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]phenyl]-2-(4-chlorophenyl)acetonitrile is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ccc(S(=O)(=O)N2CCCC2)cn1.
What is the InChIKey of 2-[2-chloro-5-methyl-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]phenyl]-2-(4-chlorophenyl)acetonitrile?
The InChIKey is IIWYJGRHVDLRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O2S/c1-16-12-20(21(14-27)17-4-6-18(25)7-5-17)22(26)13-23(16)29-24-9-8-19(15-28-24)33(31,32)30-10-2-3-11-30/h4-9,12-13,15,21H,2-3,10-11H2,1H3,(H,28,29).
What are the key properties of 2-[2-chloro-5-methyl-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]phenyl]-2-(4-chlorophenyl)acetonitrile?
2-[2-chloro-5-methyl-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]phenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 501.44 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-methyl-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]phenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 5268135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).