4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide

C23H29N3O3S2 — CID 3584634

IUPAC4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1
InChIInChI=1S/C23H29N3O3S2/c1-15(2)13-26(14-16(3)4)31(28,29)18-10-8-17(9-11-18)22(27)25-23-20(12-24)19-6-5-7-21(19)30-23/h8-11,15-16H,5-7,13-14H2,1-4H3,(H,25,27)
InChIKeyJITKERBEFOKINJ-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.66
Rot. Bonds8

About 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide

4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide (PubChem CID 3584634) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide.

Molecular Properties

Compound Name4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
PubChem CID3584634
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC Name4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1
InChIInChI=1S/C23H29N3O3S2/c1-15(2)13-26(14-16(3)4)31(28,29)18-10-8-17(9-11-18)22(27)25-23-20(12-24)19-6-5-7-21(19)30-23/h8-11,15-16H,5-7,13-14H2,1-4H3,(H,25,27)
InChIKeyJITKERBEFOKINJ-UHFFFAOYSA-N
XLogP4.66
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 27532365
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]benzamide
CID 41149342
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide
CID 2422538
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 4134387
4-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 61116925
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 23986794
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 2330284
ethyl 3-cyano-2-[[4-(diethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5069614
4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 27603444
4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
CID 3587498

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide?
The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide (CID 3584634) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide.
What is the SMILES notation for 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide?
The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide is CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1.
What is the InChIKey of 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide?
The InChIKey is JITKERBEFOKINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-15(2)13-26(14-16(3)4)31(28,29)18-10-8-17(9-11-18)22(27)25-23-20(12-24)19-6-5-7-21(19)30-23/h8-11,15-16H,5-7,13-14H2,1-4H3,(H,25,27).
What are the key properties of 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide?
4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide has a molecular weight of 459.64 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide is sourced from PubChem (CID 3584634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).