4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide

C40H43N3O4S — CID 15544043

IUPAC4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide
SMILESCCCCCN(Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C40H43N3O4S/c1-5-6-11-27-43(39(45)41-36-17-12-14-30-13-7-8-15-34(30)36)28-29-19-21-31(22-20-29)35-16-9-10-18-37(35)48(46,47)42-38(44)32-23-25-33(26-24-32)40(2,3)4/h7-10,12-26H,5-6,11,27-28H2,1-4H3,(H,41,45)(H,42,44)
InChIKeyNHBCLGQFZPYKKI-UHFFFAOYSA-N
MW661.87 g/mol
LogP9.15
Rot. Bonds11

About 4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide

4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide (PubChem CID 15544043) has the molecular formula C40H43N3O4S and a molecular weight of 661.87 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide
PubChem CID15544043
Molecular FormulaC40H43N3O4S
Molecular Weight661.87 g/mol
Exact Mass661.30
IUPAC Name4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide
SMILESCCCCCN(Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C40H43N3O4S/c1-5-6-11-27-43(39(45)41-36-17-12-14-30-13-7-8-15-34(30)36)28-29-19-21-31(22-20-29)35-16-9-10-18-37(35)48(46,47)42-38(44)32-23-25-33(26-24-32)40(2,3)4/h7-10,12-26H,5-6,11,27-28H2,1-4H3,(H,41,45)(H,42,44)
InChIKeyNHBCLGQFZPYKKI-UHFFFAOYSA-N
XLogP9.15
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.87
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide
CID 19024483
1-N-naphthalen-1-yl-2-N,2-N-dipentylbenzene-1,2-dicarboxamide
CID 2827367
N-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N-pentyl-2,3-dihydroindole-1-carboxamide
CID 19024465
N-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(2-fluorophenyl)methyl-(2-sulfanylethyl)amino]-3-oxopropyl]butanamide
CID 87165894
N-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide
CID 67849524
1-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]-3-quinolin-5-ylurea
CID 14995424
ethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate
CID 22924121
4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid
CID 20787975
1-[(4-cyanophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-naphthalen-1-ylurea
CID 78894452
1-(2-methoxyethyl)-3-naphthalen-1-yl-1-propylurea
CID 3823639
(2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
CID 87165861
1-ethyl-1-(2-hydroxy-2-methylpropyl)-3-naphthalen-1-ylurea
CID 79378172

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide?
The IUPAC name of 4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide (CID 15544043) is 4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide is CCCCCN(Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide?
The InChIKey is NHBCLGQFZPYKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N3O4S/c1-5-6-11-27-43(39(45)41-36-17-12-14-30-13-7-8-15-34(30)36)28-29-19-21-31(22-20-29)35-16-9-10-18-37(35)48(46,47)42-38(44)32-23-25-33(26-24-32)40(2,3)4/h7-10,12-26H,5-6,11,27-28H2,1-4H3,(H,41,45)(H,42,44).
What are the key properties of 4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide?
4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide has a molecular weight of 661.87 g/mol, XLogP of 9.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide is sourced from PubChem (CID 15544043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).