2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

C21H24Cl2N4O3S — CID 58509409

IUPAC2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C21H24Cl2N4O3S/c1-15-6-10-27(11-7-15)21(28)19(8-12-26-9-2-3-17(26)14-24)25-31(29,30)20-13-16(22)4-5-18(20)23/h2-5,9,13,15,19,25H,6-8,10-12H2,1H3
InChIKeyWVBMWDCGMITRRJ-UHFFFAOYSA-N
MW483.42 g/mol
LogP3.66
Rot. Bonds7

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

2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 58509409) has the molecular formula C21H24Cl2N4O3S and a molecular weight of 483.42 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID58509409
Molecular FormulaC21H24Cl2N4O3S
Molecular Weight483.42 g/mol
Exact Mass482.09
IUPAC Name2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C21H24Cl2N4O3S/c1-15-6-10-27(11-7-15)21(28)19(8-12-26-9-2-3-17(26)14-24)25-31(29,30)20-13-16(22)4-5-18(20)23/h2-5,9,13,15,19,25H,6-8,10-12H2,1H3
InChIKeyWVBMWDCGMITRRJ-UHFFFAOYSA-N
XLogP3.66
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-cyano-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509369
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide
CID 58509360
3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509126
N-[3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]phenyl]acetamide
CID 58509086
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 58509357
6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 58509346
4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid
CID 58509054
tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate
CID 66898196
4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 58509115
2,5-dichloro-N-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 126392685
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide
CID 70963645
6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 89143059

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (CID 58509409) is 2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is WVBMWDCGMITRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O3S/c1-15-6-10-27(11-7-15)21(28)19(8-12-26-9-2-3-17(26)14-24)25-31(29,30)20-13-16(22)4-5-18(20)23/h2-5,9,13,15,19,25H,6-8,10-12H2,1H3.
What are the key properties of 2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 483.42 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 58509409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).