6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide

C22H19N5O3S — CID 10116082

IUPAC6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccccc3)cc(-c3cnn(S(C)(=O)=O)c3)c2c1
InChIInChI=1S/C22H19N5O3S/c1-31(29,30)27-13-17(12-25-27)20-11-16(22(28)26-18-5-3-2-4-6-18)9-14-7-8-15(21(23)24)10-19(14)20/h2-13H,1H3,(H3,23,24)(H,26,28)
InChIKeyNTSFDHBXDGGJNG-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.05
Rot. Bonds5

About 6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide

6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide (PubChem CID 10116082) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide.

Molecular Properties

Compound Name6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide
PubChem CID10116082
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccccc3)cc(-c3cnn(S(C)(=O)=O)c3)c2c1
InChIInChI=1S/C22H19N5O3S/c1-31(29,30)27-13-17(12-25-27)20-11-16(22(28)26-18-5-3-2-4-6-18)9-14-7-8-15(21(23)24)10-19(14)20/h2-13H,1H3,(H3,23,24)(H,26,28)
InChIKeyNTSFDHBXDGGJNG-UHFFFAOYSA-N
XLogP3.05
TPSA130.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide
CID 118021720
N-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide
CID 46231583
US10023592, Example 41
CID 118021649
US10023592, Example 43
CID 118022871
US10941160, Example 41
CID 118027823
US10941160, Example 43
CID 118027824
US10941160, Example 42
CID 118027825
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide
CID 66978166
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-[5-(trifluoromethyl)pyrazol-1-yl]naphthalene-2-carboxamide
CID 67105470
N-[(1R)-1-[2-fluoro-5-(iodomethyl)-4-(methanesulfonamido)phenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide
CID 89318356
US20240245673, Example 5
CID 171792065
N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide
CID 25009877

Frequently Asked Questions

What is the IUPAC name of 6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide?
The IUPAC name of 6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide (CID 10116082) is 6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide.
What is the SMILES notation for 6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide?
The canonical SMILES for 6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide is [H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccccc3)cc(-c3cnn(S(C)(=O)=O)c3)c2c1.
What is the InChIKey of 6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide?
The InChIKey is NTSFDHBXDGGJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-31(29,30)27-13-17(12-25-27)20-11-16(22(28)26-18-5-3-2-4-6-18)9-14-7-8-15(21(23)24)10-19(14)20/h2-13H,1H3,(H3,23,24)(H,26,28).
What are the key properties of 6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide?
6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide is sourced from PubChem (CID 10116082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).