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

C22H29N3O5S2 — CID 46450567

IUPACN,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)c1
InChIInChI=1S/C22H29N3O5S2/c1-5-25(6-2)32(28,29)16-8-9-18(30-4)17(13-16)21(26)23-24-22(27)20-12-15-11-14(3)7-10-19(15)31-20/h8-9,12-14H,5-7,10-11H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyREHAZPJSUQRVDX-UHFFFAOYSA-N
MW479.62 g/mol
LogP2.99
Rot. Bonds7

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

N,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide (PubChem CID 46450567) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is N,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
PubChem CID46450567
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC NameN,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)c1
InChIInChI=1S/C22H29N3O5S2/c1-5-25(6-2)32(28,29)16-8-9-18(30-4)17(13-16)21(26)23-24-22(27)20-12-15-11-14(3)7-10-19(15)31-20/h8-9,12-14H,5-7,10-11H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyREHAZPJSUQRVDX-UHFFFAOYSA-N
XLogP2.99
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 8838693
2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide
CID 9090731
(5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 7815280
N'-[2-(2,5-dimethoxyphenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 78821997
N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 78710862
N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 55565015
(5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9470190
(5R)-N-[4-(dimethylsulfamoyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26196137
N-(2,5-dimethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46797687
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43050504
(5S)-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9429006
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide (CID 46450567) is N,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)c1.
What is the InChIKey of N,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
The InChIKey is REHAZPJSUQRVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-5-25(6-2)32(28,29)16-8-9-18(30-4)17(13-16)21(26)23-24-22(27)20-12-15-11-14(3)7-10-19(15)31-20/h8-9,12-14H,5-7,10-11H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of N,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
N,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 479.62 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 46450567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).