2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C18H20N2O4S2 — CID 23827579

IUPAC2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1
InChIInChI=1S/C18H20N2O4S2/c1-11-7-9-12(10-8-11)26(23,24)18(22)20-17-15(16(19)21)13-5-3-2-4-6-14(13)25-17/h7-10H,2-6H2,1H3,(H2,19,21)(H,20,22)
InChIKeyAQTLVHIFFFDKTI-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.43
Rot. Bonds3

About 2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 23827579) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID23827579
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1
InChIInChI=1S/C18H20N2O4S2/c1-11-7-9-12(10-8-11)26(23,24)18(22)20-17-15(16(19)21)13-5-3-2-4-6-14(13)25-17/h7-10H,2-6H2,1H3,(H2,19,21)(H,20,22)
InChIKeyAQTLVHIFFFDKTI-UHFFFAOYSA-N
XLogP3.43
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1220084
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4796157
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41273391
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16862884
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 22582909
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829167
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 16502384
2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2106313
2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 18586174
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897
2-[(4-bromophenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1219705

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 23827579) is 2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is Cc1ccc(S(=O)(=O)C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is AQTLVHIFFFDKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-11-7-9-12(10-8-11)26(23,24)18(22)20-17-15(16(19)21)13-5-3-2-4-6-14(13)25-17/h7-10H,2-6H2,1H3,(H2,19,21)(H,20,22).
What are the key properties of 2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 23827579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).