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

C26H27N3O6S2 — CID 121043857

IUPACethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2c1CCCCC2
InChIInChI=1S/C26H27N3O6S2/c1-2-35-26(32)28-24(31)22-20-11-7-4-8-12-21(20)36-25(22)27-23(30)17-13-15-18(16-14-17)29-37(33,34)19-9-5-3-6-10-19/h3,5-6,9-10,13-16,29H,2,4,7-8,11-12H2,1H3,(H,27,30)(H,28,31,32)
InChIKeyNGKQQVYHBRTVMZ-UHFFFAOYSA-N
MW541.65 g/mol
LogP4.96
Rot. Bonds7

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

ethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate (PubChem CID 121043857) has the molecular formula C26H27N3O6S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is ethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
PubChem CID121043857
Molecular FormulaC26H27N3O6S2
Molecular Weight541.65 g/mol
Exact Mass541.13
IUPAC Nameethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2c1CCCCC2
InChIInChI=1S/C26H27N3O6S2/c1-2-35-26(32)28-24(31)22-20-11-7-4-8-12-21(20)36-25(22)27-23(30)17-13-15-18(16-14-17)29-37(33,34)19-9-5-3-6-10-19/h3,5-6,9-10,13-16,29H,2,4,7-8,11-12H2,1H3,(H,27,30)(H,28,31,32)
InChIKeyNGKQQVYHBRTVMZ-UHFFFAOYSA-N
XLogP4.96
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 121043856
ethyl N-[2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41364304
ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 121045520
ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521652
ethyl N-[4,5-dimethyl-2-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]thiophene-3-carbonyl]carbamate
CID 121044244
ethyl N-[2-[[4-(dimethylamino)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521555
ethyl N-[2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 121041243
ethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 121045099
ethyl N-[2-[(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 7521947
ethyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7579351
2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 18575794
ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 44917872

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate (CID 121043857) is ethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2c1CCCCC2.
What is the InChIKey of ethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
The InChIKey is NGKQQVYHBRTVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S2/c1-2-35-26(32)28-24(31)22-20-11-7-4-8-12-21(20)36-25(22)27-23(30)17-13-15-18(16-14-17)29-37(33,34)19-9-5-3-6-10-19/h3,5-6,9-10,13-16,29H,2,4,7-8,11-12H2,1H3,(H,27,30)(H,28,31,32).
What are the key properties of ethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
ethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate has a molecular weight of 541.65 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121043857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).