4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

C23H29N3O5S2 — CID 27603444

IUPAC4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)cc1
InChIInChI=1S/C23H29N3O5S2/c1-16-4-9-21-19(14-16)20(15-24)23(32-21)25-22(27)17-5-7-18(8-6-17)33(28,29)26(10-12-30-2)11-13-31-3/h5-8,16H,4,9-14H2,1-3H3,(H,25,27)/t16-/m1/s1
InChIKeyYBYUPIQDGUPFKZ-MRXNPFEDSA-N
MW491.64 g/mol
LogP3.28
Rot. Bonds10

About 4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 27603444) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

Compound Name4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
PubChem CID27603444
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC Name4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)cc1
InChIInChI=1S/C23H29N3O5S2/c1-16-4-9-21-19(14-16)20(15-24)23(32-21)25-22(27)17-5-7-18(8-6-17)33(28,29)26(10-12-30-2)11-13-31-3/h5-8,16H,4,9-14H2,1-3H3,(H,25,27)/t16-/m1/s1
InChIKeyYBYUPIQDGUPFKZ-MRXNPFEDSA-N
XLogP3.28
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
CID 3587498
N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 7090529
4-butoxy-N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4595204
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide
CID 7090561
N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide
CID 7090560
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993088
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-propan-2-ylsulfonylbenzamide
CID 41427909
4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 3584634
ethyl 3-cyano-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5206093
2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5044625
methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993957
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]benzamide
CID 41149342

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 27603444) is 4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.
What is the SMILES notation for 4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The canonical SMILES for 4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)cc1.
What is the InChIKey of 4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The InChIKey is YBYUPIQDGUPFKZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-16-4-9-21-19(14-16)20(15-24)23(32-21)25-22(27)17-5-7-18(8-6-17)33(28,29)26(10-12-30-2)11-13-31-3/h5-8,16H,4,9-14H2,1-3H3,(H,25,27)/t16-/m1/s1.
What are the key properties of 4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 491.64 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 27603444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).