2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide

C33H33Cl2N3O4S — CID 19024483

IUPAC2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide
SMILESCCCCCN(Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1)C(=O)N(C)c1ccccc1Cl
InChIInChI=1S/C33H33Cl2N3O4S/c1-3-4-11-22-38(33(40)37(2)30-16-9-8-15-29(30)35)23-24-18-20-25(21-19-24)26-12-6-10-17-31(26)43(41,42)36-32(39)27-13-5-7-14-28(27)34/h5-10,12-21H,3-4,11,22-23H2,1-2H3,(H,36,39)
InChIKeyUPMBQIMTAIDRBR-UHFFFAOYSA-N
MW638.62 g/mol
LogP8.03
Rot. Bonds11

About 2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide

2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide (PubChem CID 19024483) has the molecular formula C33H33Cl2N3O4S and a molecular weight of 638.62 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide
PubChem CID19024483
Molecular FormulaC33H33Cl2N3O4S
Molecular Weight638.62 g/mol
Exact Mass637.16
IUPAC Name2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide
SMILESCCCCCN(Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1)C(=O)N(C)c1ccccc1Cl
InChIInChI=1S/C33H33Cl2N3O4S/c1-3-4-11-22-38(33(40)37(2)30-16-9-8-15-29(30)35)23-24-18-20-25(21-19-24)26-12-6-10-17-31(26)43(41,42)36-32(39)27-13-5-7-14-28(27)34/h5-10,12-21H,3-4,11,22-23H2,1-2H3,(H,36,39)
InChIKeyUPMBQIMTAIDRBR-UHFFFAOYSA-N
XLogP8.03
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.62
LogP ≤ 58.03
H-Bond Donors ≤ 51
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-chloro-5-(propanoylamino)phenyl]-methylcarbamoyl]-pentylamino]methyl]phenyl]-4-ethylphenyl]sulfonylbenzamide
CID 19024430
N-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide
CID 67849524
4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide
CID 15544043
1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea
CID 19024464
2-[4-[(benzylamino)methyl]phenyl]-N-methylbenzenesulfonamide;N-benzyl-2-chloro-N-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]benzamide;2-chlorobenzoyl chloride
CID 91249702
N-[2-[4-[[3-butyl-1-[2-methyl-3-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide
CID 67879059
N-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N-pentyl-2,3-dihydroindole-1-carboxamide
CID 19024465
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
[4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4264061
N-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide
CID 10394712
(2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
CID 87165861
N-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(2-fluorophenyl)methyl-(2-sulfanylethyl)amino]-3-oxopropyl]butanamide
CID 87165894

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide?
The IUPAC name of 2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide (CID 19024483) is 2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide is CCCCCN(Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1)C(=O)N(C)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide?
The InChIKey is UPMBQIMTAIDRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N3O4S/c1-3-4-11-22-38(33(40)37(2)30-16-9-8-15-29(30)35)23-24-18-20-25(21-19-24)26-12-6-10-17-31(26)43(41,42)36-32(39)27-13-5-7-14-28(27)34/h5-10,12-21H,3-4,11,22-23H2,1-2H3,(H,36,39).
What are the key properties of 2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide?
2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide has a molecular weight of 638.62 g/mol, XLogP of 8.03, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide is sourced from PubChem (CID 19024483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).