4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide

C31H46N4O4S2 — CID 23793326

IUPAC4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCCC2)CC(C)(C)NC3(C)C)cc1
InChIInChI=1S/C31H46N4O4S2/c1-20(2)18-35(19-21(3)4)41(38,39)23-13-11-22(12-14-23)27(36)32-28-25(29(37)34-15-9-10-16-34)24-17-30(5,6)33-31(7,8)26(24)40-28/h11-14,20-21,33H,9-10,15-19H2,1-8H3,(H,32,36)
InChIKeyRKFHCBPFIYNNTA-UHFFFAOYSA-N
MW602.87 g/mol
LogP5.70
Rot. Bonds9

About 4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide

4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide (PubChem CID 23793326) has the molecular formula C31H46N4O4S2 and a molecular weight of 602.87 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide.

Molecular Properties

Compound Name4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide
PubChem CID23793326
Molecular FormulaC31H46N4O4S2
Molecular Weight602.87 g/mol
Exact Mass602.30
IUPAC Name4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCCC2)CC(C)(C)NC3(C)C)cc1
InChIInChI=1S/C31H46N4O4S2/c1-20(2)18-35(19-21(3)4)41(38,39)23-13-11-22(12-14-23)27(36)32-28-25(29(37)34-15-9-10-16-34)24-17-30(5,6)33-31(7,8)26(24)40-28/h11-14,20-21,33H,9-10,15-19H2,1-8H3,(H,32,36)
InChIKeyRKFHCBPFIYNNTA-UHFFFAOYSA-N
XLogP5.70
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.87
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide with MolForge

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Related Compounds

ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-(pyrrolidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43951912
methyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 3298606
ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 18558643
ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 18558645
5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
CID 98150946
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989718
2-[[4-(cyclohexylmethylsulfamoyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
CID 66981165
ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 93472601
methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate
CID 3663157
2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 27532365
methyl 2-[(4-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 5195126
4-(dipropylsulfamoyl)-N-[3-(piperidine-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 23968037

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide?
The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide (CID 23793326) is 4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide.
What is the SMILES notation for 4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide?
The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide is CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCCC2)CC(C)(C)NC3(C)C)cc1.
What is the InChIKey of 4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide?
The InChIKey is RKFHCBPFIYNNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O4S2/c1-20(2)18-35(19-21(3)4)41(38,39)23-13-11-22(12-14-23)27(36)32-28-25(29(37)34-15-9-10-16-34)24-17-30(5,6)33-31(7,8)26(24)40-28/h11-14,20-21,33H,9-10,15-19H2,1-8H3,(H,32,36).
What are the key properties of 4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide?
4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide has a molecular weight of 602.87 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-[5,5,7,7-tetramethyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 23793326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).