N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide

C21H27N3O4S2 — CID 42998321

IUPACN-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C21H27N3O4S2/c1-13(25)22-16-6-8-17(9-7-16)30(27,28)24-23-20(26)19-12-14-11-15(21(2,3)4)5-10-18(14)29-19/h6-9,12,15,24H,5,10-11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyDJQVCGAZVUSSIY-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.48
Rot. Bonds5

About N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide

N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide (PubChem CID 42998321) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide
PubChem CID42998321
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C21H27N3O4S2/c1-13(25)22-16-6-8-17(9-7-16)30(27,28)24-23-20(26)19-12-14-11-15(21(2,3)4)5-10-18(14)29-19/h6-9,12,15,24H,5,10-11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyDJQVCGAZVUSSIY-UHFFFAOYSA-N
XLogP3.48
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide with MolForge

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Related Compounds

(5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97070712
N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42908776
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630
5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 46800111
5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60614914
N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 78710862
5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 166197781
N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 42997982
5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42938402
5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3493825
5-tert-butyl-N-(3-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43016715

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide (CID 42998321) is N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)cc1.
What is the InChIKey of N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide?
The InChIKey is DJQVCGAZVUSSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-13(25)22-16-6-8-17(9-7-16)30(27,28)24-23-20(26)19-12-14-11-15(21(2,3)4)5-10-18(14)29-19/h6-9,12,15,24H,5,10-11H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide?
N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide has a molecular weight of 449.60 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 42998321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).