2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,5-difluorobenzenesulfonamide

C21H23ClF2N4O3S — CID 58509232

IUPAC2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,5-difluorobenzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cc(F)c(F)cc2Cl)CC1
InChIInChI=1S/C21H23ClF2N4O3S/c1-14-4-8-28(9-5-14)21(29)19(6-10-27-7-2-3-15(27)13-25)26-32(30,31)20-12-18(24)17(23)11-16(20)22/h2-3,7,11-12,14,19,26H,4-6,8-10H2,1H3
InChIKeyVYNMRTJASWKVAB-UHFFFAOYSA-N
MW484.96 g/mol
LogP3.29
Rot. Bonds7

About 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,5-difluorobenzenesulfonamide

2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,5-difluorobenzenesulfonamide (PubChem CID 58509232) has the molecular formula C21H23ClF2N4O3S and a molecular weight of 484.96 g/mol. Its IUPAC name is 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,5-difluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,5-difluorobenzenesulfonamide
PubChem CID58509232
Molecular FormulaC21H23ClF2N4O3S
Molecular Weight484.96 g/mol
Exact Mass484.11
IUPAC Name2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,5-difluorobenzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cc(F)c(F)cc2Cl)CC1
InChIInChI=1S/C21H23ClF2N4O3S/c1-14-4-8-28(9-5-14)21(29)19(6-10-27-7-2-3-15(27)13-25)26-32(30,31)20-12-18(24)17(23)11-16(20)22/h2-3,7,11-12,14,19,26H,4-6,8-10H2,1H3
InChIKeyVYNMRTJASWKVAB-UHFFFAOYSA-N
XLogP3.29
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,5-difluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,5-difluorobenzenesulfonamide (CID 58509232) is 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,5-difluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,5-difluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,5-difluorobenzenesulfonamide is CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cc(F)c(F)cc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,5-difluorobenzenesulfonamide?
The InChIKey is VYNMRTJASWKVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O3S/c1-14-4-8-28(9-5-14)21(29)19(6-10-27-7-2-3-15(27)13-25)26-32(30,31)20-12-18(24)17(23)11-16(20)22/h2-3,7,11-12,14,19,26H,4-6,8-10H2,1H3.
What are the key properties of 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,5-difluorobenzenesulfonamide?
2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,5-difluorobenzenesulfonamide has a molecular weight of 484.96 g/mol, XLogP of 3.29, 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-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,5-difluorobenzenesulfonamide is sourced from PubChem (CID 58509232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).