methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate

C25H25N3O6S2 — CID 121043856

IUPACmethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2c1CCCCC2
InChIInChI=1S/C25H25N3O6S2/c1-34-25(31)27-23(30)21-19-10-6-3-7-11-20(19)35-24(21)26-22(29)16-12-14-17(15-13-16)28-36(32,33)18-8-4-2-5-9-18/h2,4-5,8-9,12-15,28H,3,6-7,10-11H2,1H3,(H,26,29)(H,27,30,31)
InChIKeyLPWBMXGHNBBYRF-UHFFFAOYSA-N
MW527.62 g/mol
LogP4.57
Rot. Bonds6

About methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate

methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate (PubChem CID 121043856) has the molecular formula C25H25N3O6S2 and a molecular weight of 527.62 g/mol. Its IUPAC name is methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
PubChem CID121043856
Molecular FormulaC25H25N3O6S2
Molecular Weight527.62 g/mol
Exact Mass527.12
IUPAC Namemethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2c1CCCCC2
InChIInChI=1S/C25H25N3O6S2/c1-34-25(31)27-23(30)21-19-10-6-3-7-11-20(19)35-24(21)26-22(29)16-12-14-17(15-13-16)28-36(32,33)18-8-4-2-5-9-18/h2,4-5,8-9,12-15,28H,3,6-7,10-11H2,1H3,(H,26,29)(H,27,30,31)
InChIKeyLPWBMXGHNBBYRF-UHFFFAOYSA-N
XLogP4.57
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate with MolForge

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Related Compounds

ethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 121043857
2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 18575794
methyl N-[2-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 121040979
methyl N-[2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 121041244
methyl N-[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521612
methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7579352
2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2251568
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1312653
propan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1221218
ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 121045520
methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41362770

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
The IUPAC name of methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate (CID 121043856) is methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
The canonical SMILES for methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate is COC(=O)NC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2c1CCCCC2.
What is the InChIKey of methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
The InChIKey is LPWBMXGHNBBYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S2/c1-34-25(31)27-23(30)21-19-10-6-3-7-11-20(19)35-24(21)26-22(29)16-12-14-17(15-13-16)28-36(32,33)18-8-4-2-5-9-18/h2,4-5,8-9,12-15,28H,3,6-7,10-11H2,1H3,(H,26,29)(H,27,30,31).
What are the key properties of methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate has a molecular weight of 527.62 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121043856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).