N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C22H25N3O3S — CID 60558045

IUPACN-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C22H25N3O3S/c1-25-14-4-7-21(25)24-29(27,28)20-12-10-19(11-13-20)23-22(26)18-9-8-16-5-2-3-6-17(16)15-18/h8-13,15H,2-7,14H2,1H3,(H,23,26)/b24-21+
InChIKeyYLUQEROWVLQXMI-DARPEHSRSA-N
MW411.53 g/mol
LogP3.63
Rot. Bonds4

About N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 60558045) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID60558045
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C22H25N3O3S/c1-25-14-4-7-21(25)24-29(27,28)20-12-10-19(11-13-20)23-22(26)18-9-8-16-5-2-3-6-17(16)15-18/h8-13,15H,2-7,14H2,1H3,(H,23,26)/b24-21+
InChIKeyYLUQEROWVLQXMI-DARPEHSRSA-N
XLogP3.63
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
4-(methoxymethyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956848
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722
2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956833
4-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoic acid
CID 18876241
2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956837
5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55968841
5-chloro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-6-propan-2-yloxypyridine-3-carboxamide
CID 55882356
methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate
CID 55968077
cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide
CID 52531851
4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 55880367
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 60558045) is N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1.
What is the InChIKey of N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is YLUQEROWVLQXMI-DARPEHSRSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-25-14-4-7-21(25)24-29(27,28)20-12-10-19(11-13-20)23-22(26)18-9-8-16-5-2-3-6-17(16)15-18/h8-13,15H,2-7,14H2,1H3,(H,23,26)/b24-21+.
What are the key properties of N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 60558045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).