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

C22H23N3O5S2 — CID 46656836

IUPACN-(furan-2-ylmethyl)-4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESCC1CCc2sc(C(=O)NNC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)cc2C1
InChIInChI=1S/C22H23N3O5S2/c1-14-4-9-19-16(11-14)12-20(31-19)22(27)25-24-21(26)15-5-7-18(8-6-15)32(28,29)23-13-17-3-2-10-30-17/h2-3,5-8,10,12,14,23H,4,9,11,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyXDXPTHREXMJRDB-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.02
Rot. Bonds6

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

N-(furan-2-ylmethyl)-4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide (PubChem CID 46656836) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
PubChem CID46656836
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC NameN-(furan-2-ylmethyl)-4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESCC1CCc2sc(C(=O)NNC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)cc2C1
InChIInChI=1S/C22H23N3O5S2/c1-14-4-9-19-16(11-14)12-20(31-19)22(27)25-24-21(26)15-5-7-18(8-6-15)32(28,29)23-13-17-3-2-10-30-17/h2-3,5-8,10,12,14,23H,4,9,11,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyXDXPTHREXMJRDB-UHFFFAOYSA-N
XLogP3.02
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-N-(furan-2-ylmethyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9034359
3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 46656932
(5R)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9080270
N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 55565015
N-(furan-2-ylmethyl)-4-[(thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 4788612
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
(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
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43050504
(5R)-5-methyl-N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9090699
N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide
CID 42917643
N-(furan-2-ylmethyl)-4-[1-[2-(4-hydroxybenzoyl)hydrazinyl]ethenyl]benzenesulfonamide
CID 2124044

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide (CID 46656836) is N-(furan-2-ylmethyl)-4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide is CC1CCc2sc(C(=O)NNC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)cc2C1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
The InChIKey is XDXPTHREXMJRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-14-4-9-19-16(11-14)12-20(31-19)22(27)25-24-21(26)15-5-7-18(8-6-15)32(28,29)23-13-17-3-2-10-30-17/h2-3,5-8,10,12,14,23H,4,9,11,13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-(furan-2-ylmethyl)-4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
N-(furan-2-ylmethyl)-4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 473.58 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 46656836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).