4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide

C25H29N3O3S2 — CID 66907681

IUPAC4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESCc1c(N(CCC2CC2)S(=O)(=O)c2ccc(C(=O)N[C@H]3CCNC3)cc2)sc2ccccc12
InChIInChI=1S/C25H29N3O3S2/c1-17-22-4-2-3-5-23(22)32-25(17)28(15-13-18-6-7-18)33(30,31)21-10-8-19(9-11-21)24(29)27-20-12-14-26-16-20/h2-5,8-11,18,20,26H,6-7,12-16H2,1H3,(H,27,29)/t20-/m0/s1
InChIKeyJRDYOVMFLULJJW-FQEVSTJZSA-N
MW483.66 g/mol
LogP4.30
Rot. Bonds8

About 4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide

4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide (PubChem CID 66907681) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide
PubChem CID66907681
Molecular FormulaC25H29N3O3S2
Molecular Weight483.66 g/mol
Exact Mass483.17
IUPAC Name4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESCc1c(N(CCC2CC2)S(=O)(=O)c2ccc(C(=O)N[C@H]3CCNC3)cc2)sc2ccccc12
InChIInChI=1S/C25H29N3O3S2/c1-17-22-4-2-3-5-23(22)32-25(17)28(15-13-18-6-7-18)33(30,31)21-10-8-19(9-11-21)24(29)27-20-12-14-26-16-20/h2-5,8-11,18,20,26H,6-7,12-16H2,1H3,(H,27,29)/t20-/m0/s1
InChIKeyJRDYOVMFLULJJW-FQEVSTJZSA-N
XLogP4.30
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide with MolForge

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Related Compounds

N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide
CID 66906783
4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid
CID 66907374
3-(N-(4-methylphenyl)sulfonylanilino)-N-pyrrolidin-3-ylpropanamide
CID 119452704
4-(diethylsulfamoyl)-N-piperidin-4-ylbenzamide;hydrochloride
CID 119388262
4-(2-methoxyethylsulfonyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451105
N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide
CID 79688085
4-ethyl-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689710
4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450570
4-acetyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119449499
2-methylsulfonyl-N-pyrrolidin-3-ylbenzamide
CID 119450814
4-ethylsulfonyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119389761
4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide
CID 122626915

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide (CID 66907681) is 4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide is Cc1c(N(CCC2CC2)S(=O)(=O)c2ccc(C(=O)N[C@H]3CCNC3)cc2)sc2ccccc12.
What is the InChIKey of 4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide?
The InChIKey is JRDYOVMFLULJJW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N3O3S2/c1-17-22-4-2-3-5-23(22)32-25(17)28(15-13-18-6-7-18)33(30,31)21-10-8-19(9-11-21)24(29)27-20-12-14-26-16-20/h2-5,8-11,18,20,26H,6-7,12-16H2,1H3,(H,27,29)/t20-/m0/s1.
What are the key properties of 4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide?
4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide has a molecular weight of 483.66 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 66907681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).