N-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide

C22H21N3O4S2 — CID 27698726

IUPACN-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
SMILESO=C(NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H21N3O4S2/c26-21(17-12-11-15-6-1-2-7-16(15)14-17)23-24-22(27)18-8-3-4-9-19(18)25-31(28,29)20-10-5-13-30-20/h3-5,8-14,25H,1-2,6-7H2,(H,23,26)(H,24,27)
InChIKeyVGDAYTPJGVHWDQ-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.50
Rot. Bonds5

About N-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide

N-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide (PubChem CID 27698726) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
PubChem CID27698726
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC NameN-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
SMILESO=C(NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H21N3O4S2/c26-21(17-12-11-15-6-1-2-7-16(15)14-17)23-24-22(27)18-8-3-4-9-19(18)25-31(28,29)20-10-5-13-30-20/h3-5,8-14,25H,1-2,6-7H2,(H,23,26)(H,24,27)
InChIKeyVGDAYTPJGVHWDQ-UHFFFAOYSA-N
XLogP3.50
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[[3-(methoxymethyl)benzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 26248424
N-[2-[[(2-methylcyclopropanecarbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 43016985
N-[2-[[(2-hydroxy-4-methylbenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 30156853
N-[2-[[(2-cyclohexylacetyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 46652903
N-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 2352679
N-[2-[[(3-methyl-1,2-oxazole-5-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 31800733
2-(thiophen-2-ylsulfonylamino)benzamide
CID 769135
N-[2-[(quinoline-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
CID 27698677
N-[2-[[(2-naphthalen-2-yloxyacetyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 27698715
N'-benzoyl-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
CID 9471660
N-[2-[[[(E)-cyclohex-3-en-1-ylidenemethyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 7024273
N-[2-[[[2-(2,4-dichlorophenyl)acetyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 25497195

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide (CID 27698726) is N-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide is O=C(NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccc2c(c1)CCCC2.
What is the InChIKey of N-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is VGDAYTPJGVHWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c26-21(17-12-11-15-6-1-2-7-16(15)14-17)23-24-22(27)18-8-3-4-9-19(18)25-31(28,29)20-10-5-13-30-20/h3-5,8-14,25H,1-2,6-7H2,(H,23,26)(H,24,27).
What are the key properties of N-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide?
N-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 455.56 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 27698726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).