N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

C21H23N3O4S2 — CID 23986794

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)CC(C)O1
InChIInChI=1S/C21H23N3O4S2/c1-13-11-24(12-14(2)28-13)30(26,27)16-8-6-15(7-9-16)20(25)23-21-18(10-22)17-4-3-5-19(17)29-21/h6-9,13-14H,3-5,11-12H2,1-2H3,(H,23,25)
InChIKeyFGAJCWUDOULMJG-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.16
Rot. Bonds4

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (PubChem CID 23986794) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
PubChem CID23986794
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)CC(C)O1
InChIInChI=1S/C21H23N3O4S2/c1-13-11-24(12-14(2)28-13)30(26,27)16-8-6-15(7-9-16)20(25)23-21-18(10-22)17-4-3-5-19(17)29-21/h6-9,13-14H,3-5,11-12H2,1-2H3,(H,23,25)
InChIKeyFGAJCWUDOULMJG-UHFFFAOYSA-N
XLogP3.16
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 4134387
methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23850802
2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4064782
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42427910
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 2330284
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4578332
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 3584634
ethyl 4-[4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3567730
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 23941284
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 23879097
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 41072387

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (CID 23986794) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)CC(C)O1.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The InChIKey is FGAJCWUDOULMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-13-11-24(12-14(2)28-13)30(26,27)16-8-6-15(7-9-16)20(25)23-21-18(10-22)17-4-3-5-19(17)29-21/h6-9,13-14H,3-5,11-12H2,1-2H3,(H,23,25).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide has a molecular weight of 445.57 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is sourced from PubChem (CID 23986794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).