5-(dimethylamino)-N-[4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenyl]naphthalene-1-sulfonamide

C35H33N5O2S — CID 51355968

About 5-(dimethylamino)-N-[4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenyl]naphthalene-1-sulfonamide

5-(dimethylamino)-N-[4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenyl]naphthalene-1-sulfonamide (PubChem CID 51355968) has the molecular formula C35H33N5O2S and a molecular weight of 587.75 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenyl]naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: 5-(dimethylamino)-N-[4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenyl]naphthalene-1-sulfonamide
• PubChem CID: 51355968
• Molecular Formula: C35H33N5O2S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.24
• IUPAC Name: 5-(dimethylamino)-N-[4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenyl]naphthalene-1-sulfonamide
• SMILES: CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(-c4ccc(-c5cn(CCCc6ccccc6)nn5)cc4)cc3)cccc12
• InChI: InChI=1S/C35H33N5O2S/c1-39(2)34-14-6-13-32-31(34)12-7-15-35(32)43(41,42)37-30-22-20-28(21-23-30)27-16-18-29(19-17-27)33-25-40(38-36-33)24-8-11-26-9-4-3-5-10-26/h3-7,9-10,12-23,25,37H,8,11,24H2,1-2H3
• InChIKey: PEFYOGCDOOKRFD-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenyl]naphthalene-1-sulfonamide?

The IUPAC name of 5-(dimethylamino)-N-[4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenyl]naphthalene-1-sulfonamide (CID 51355968) is 5-(dimethylamino)-N-[4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenyl]naphthalene-1-sulfonamide.

What is the SMILES notation for 5-(dimethylamino)-N-[4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenyl]naphthalene-1-sulfonamide?

The canonical SMILES for 5-(dimethylamino)-N-[4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenyl]naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(-c4ccc(-c5cn(CCCc6ccccc6)nn5)cc4)cc3)cccc12.

What is the InChIKey of 5-(dimethylamino)-N-[4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenyl]naphthalene-1-sulfonamide?

The InChIKey is PEFYOGCDOOKRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O2S/c1-39(2)34-14-6-13-32-31(34)12-7-15-35(32)43(41,42)37-30-22-20-28(21-23-30)27-16-18-29(19-17-27)33-25-40(38-36-33)24-8-11-26-9-4-3-5-10-26/h3-7,9-10,12-23,25,37H,8,11,24H2,1-2H3.

What are the key properties of 5-(dimethylamino)-N-[4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenyl]naphthalene-1-sulfonamide?

5-(dimethylamino)-N-[4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenyl]naphthalene-1-sulfonamide has a molecular weight of 587.75 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethylamino)-N-[4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 51355968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).