4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide

C21H22Cl2F3N5O3S — CID 58509058

IUPAC4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C21H22Cl2F3N5O3S/c22-16-10-15(11-17(23)19(16)28)35(33,34)29-18(5-9-30-6-1-2-14(30)12-27)20(32)31-7-3-13(4-8-31)21(24,25)26/h1-2,6,10-11,13,18,29H,3-5,7-9,28H2
InChIKeyTUCQLFWSXLIZHY-UHFFFAOYSA-N
MW552.41 g/mol
LogP3.79
Rot. Bonds7

About 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide

4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (PubChem CID 58509058) has the molecular formula C21H22Cl2F3N5O3S and a molecular weight of 552.41 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
PubChem CID58509058
Molecular FormulaC21H22Cl2F3N5O3S
Molecular Weight552.41 g/mol
Exact Mass551.08
IUPAC Name4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C21H22Cl2F3N5O3S/c22-16-10-15(11-17(23)19(16)28)35(33,34)29-18(5-9-30-6-1-2-14(30)12-27)20(32)31-7-3-13(4-8-31)21(24,25)26/h1-2,6,10-11,13,18,29H,3-5,7-9,28H2
InChIKeyTUCQLFWSXLIZHY-UHFFFAOYSA-N
XLogP3.79
TPSA121.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.41
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The IUPAC name of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (CID 58509058) is 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is N#Cc1cccn1CCC(NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The InChIKey is TUCQLFWSXLIZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2F3N5O3S/c22-16-10-15(11-17(23)19(16)28)35(33,34)29-18(5-9-30-6-1-2-14(30)12-27)20(32)31-7-3-13(4-8-31)21(24,25)26/h1-2,6,10-11,13,18,29H,3-5,7-9,28H2.
What are the key properties of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide has a molecular weight of 552.41 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 58509058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).