N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide

C23H28N4O3S2 — CID 70963645

IUPACN-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)C2CSc3ccccc32)CC1
InChIInChI=1S/C23H28N4O3S2/c1-17-8-12-27(13-9-17)23(28)20(10-14-26-11-4-5-18(26)15-24)25-32(29,30)22-16-31-21-7-3-2-6-19(21)22/h2-7,11,17,20,22,25H,8-10,12-14,16H2,1H3
InChIKeyAAODVCMGPWXMPM-UHFFFAOYSA-N
MW472.64 g/mol
LogP3.14
Rot. Bonds7

About N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide

N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide (PubChem CID 70963645) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide
PubChem CID70963645
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC NameN-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)C2CSc3ccccc32)CC1
InChIInChI=1S/C23H28N4O3S2/c1-17-8-12-27(13-9-17)23(28)20(10-14-26-11-4-5-18(26)15-24)25-32(29,30)22-16-31-21-7-3-2-6-19(21)22/h2-7,11,17,20,22,25H,8-10,12-14,16H2,1H3
InChIKeyAAODVCMGPWXMPM-UHFFFAOYSA-N
XLogP3.14
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide
CID 58509360
2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509409
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
2-chloro-4-cyano-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509369
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
1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
CID 143877594
3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509126
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
methyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate
CID 143877374

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide?
The IUPAC name of N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide (CID 70963645) is N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide?
The canonical SMILES for N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide is CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)C2CSc3ccccc32)CC1.
What is the InChIKey of N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide?
The InChIKey is AAODVCMGPWXMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-17-8-12-27(13-9-17)23(28)20(10-14-26-11-4-5-18(26)15-24)25-32(29,30)22-16-31-21-7-3-2-6-19(21)22/h2-7,11,17,20,22,25H,8-10,12-14,16H2,1H3.
What are the key properties of N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide?
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide has a molecular weight of 472.64 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 70963645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).