2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-6-methylbenzenesulfonamide

C22H24ClF3N4O3S — CID 58509287

IUPAC2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-6-methylbenzenesulfonamide
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CCn1cccc1C#N)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C22H24ClF3N4O3S/c1-15-4-2-6-18(23)20(15)34(32,33)28-19(9-13-29-10-3-5-17(29)14-27)21(31)30-11-7-16(8-12-30)22(24,25)26/h2-6,10,16,19,28H,7-9,11-13H2,1H3
InChIKeyXWMSZAQQOUSPOF-UHFFFAOYSA-N
MW516.97 g/mol
LogP3.86
Rot. Bonds7

About 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-6-methylbenzenesulfonamide

2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-6-methylbenzenesulfonamide (PubChem CID 58509287) has the molecular formula C22H24ClF3N4O3S and a molecular weight of 516.97 g/mol. Its IUPAC name is 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-6-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-6-methylbenzenesulfonamide
PubChem CID58509287
Molecular FormulaC22H24ClF3N4O3S
Molecular Weight516.97 g/mol
Exact Mass516.12
IUPAC Name2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-6-methylbenzenesulfonamide
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CCn1cccc1C#N)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C22H24ClF3N4O3S/c1-15-4-2-6-18(23)20(15)34(32,33)28-19(9-13-29-10-3-5-17(29)14-27)21(31)30-11-7-16(8-12-30)22(24,25)26/h2-6,10,16,19,28H,7-9,11-13H2,1H3
InChIKeyXWMSZAQQOUSPOF-UHFFFAOYSA-N
XLogP3.86
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.97
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-6-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-6-methylbenzenesulfonamide (CID 58509287) is 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-6-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-6-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-6-methylbenzenesulfonamide is Cc1cccc(Cl)c1S(=O)(=O)NC(CCn1cccc1C#N)C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-6-methylbenzenesulfonamide?
The InChIKey is XWMSZAQQOUSPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O3S/c1-15-4-2-6-18(23)20(15)34(32,33)28-19(9-13-29-10-3-5-17(29)14-27)21(31)30-11-7-16(8-12-30)22(24,25)26/h2-6,10,16,19,28H,7-9,11-13H2,1H3.
What are the key properties of 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-6-methylbenzenesulfonamide?
2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-6-methylbenzenesulfonamide has a molecular weight of 516.97 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-6-methylbenzenesulfonamide is sourced from PubChem (CID 58509287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).