N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide

C20H25N3O5S2 — CID 55565015

IUPACN-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cccc(C(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)c1
InChIInChI=1S/C20H25N3O5S2/c1-13-6-7-17-15(10-13)12-18(29-17)20(25)23-22-19(24)14-4-3-5-16(11-14)30(26,27)21-8-9-28-2/h3-5,11-13,21H,6-10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyUYFXVZMFCWIINQ-UHFFFAOYSA-N
MW451.57 g/mol
LogP1.87
Rot. Bonds7

About N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide

N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide (PubChem CID 55565015) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
PubChem CID55565015
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC NameN-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cccc(C(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)c1
InChIInChI=1S/C20H25N3O5S2/c1-13-6-7-17-15(10-13)12-18(29-17)20(25)23-22-19(24)14-4-3-5-16(11-14)30(26,27)21-8-9-28-2/h3-5,11-13,21H,6-10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyUYFXVZMFCWIINQ-UHFFFAOYSA-N
XLogP1.87
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 46656932
1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 7945405
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43050504
N-(furan-2-ylmethyl)-4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 46656836
N-[2-(2-methoxyethylcarbamoyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46515162
N-(2-methoxyethyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 55565687
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
N,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 46450567
(5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2482559
N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 78710862
3-(2-methoxyethylsulfamoyl)-N-phenylbenzamide
CID 6463975
(5R)-5-methyl-N-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9071939

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide (CID 55565015) is N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide is COCCNS(=O)(=O)c1cccc(C(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)c1.
What is the InChIKey of N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
The InChIKey is UYFXVZMFCWIINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-13-6-7-17-15(10-13)12-18(29-17)20(25)23-22-19(24)14-4-3-5-16(11-14)30(26,27)21-8-9-28-2/h3-5,11-13,21H,6-10H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 451.57 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 55565015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).