2-chloro-N-[2-[4-[[[[2-chloro-5-(propanoylamino)phenyl]-methylcarbamoyl]-pentylamino]methyl]phenyl]-4-ethylphenyl]sulfonylbenzamide

C38H42Cl2N4O5S — CID 19024430

IUPAC2-chloro-N-[2-[4-[[[[2-chloro-5-(propanoylamino)phenyl]-methylcarbamoyl]-pentylamino]methyl]phenyl]-4-ethylphenyl]sulfonylbenzamide
SMILESCCCCCN(Cc1ccc(-c2cc(CC)ccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1)C(=O)N(C)c1cc(NC(=O)CC)ccc1Cl
InChIInChI=1S/C38H42Cl2N4O5S/c1-5-8-11-22-44(38(47)43(4)34-24-29(19-20-33(34)40)41-36(45)7-3)25-27-14-17-28(18-15-27)31-23-26(6-2)16-21-35(31)50(48,49)42-37(46)30-12-9-10-13-32(30)39/h9-10,12-21,23-24H,5-8,11,22,25H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyXWLQNRUJAFBILS-UHFFFAOYSA-N
MW737.75 g/mol
LogP8.94
Rot. Bonds14

About 2-chloro-N-[2-[4-[[[[2-chloro-5-(propanoylamino)phenyl]-methylcarbamoyl]-pentylamino]methyl]phenyl]-4-ethylphenyl]sulfonylbenzamide

2-chloro-N-[2-[4-[[[[2-chloro-5-(propanoylamino)phenyl]-methylcarbamoyl]-pentylamino]methyl]phenyl]-4-ethylphenyl]sulfonylbenzamide (PubChem CID 19024430) has the molecular formula C38H42Cl2N4O5S and a molecular weight of 737.75 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-[[[[2-chloro-5-(propanoylamino)phenyl]-methylcarbamoyl]-pentylamino]methyl]phenyl]-4-ethylphenyl]sulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-[[[[2-chloro-5-(propanoylamino)phenyl]-methylcarbamoyl]-pentylamino]methyl]phenyl]-4-ethylphenyl]sulfonylbenzamide
PubChem CID19024430
Molecular FormulaC38H42Cl2N4O5S
Molecular Weight737.75 g/mol
Exact Mass736.23
IUPAC Name2-chloro-N-[2-[4-[[[[2-chloro-5-(propanoylamino)phenyl]-methylcarbamoyl]-pentylamino]methyl]phenyl]-4-ethylphenyl]sulfonylbenzamide
SMILESCCCCCN(Cc1ccc(-c2cc(CC)ccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1)C(=O)N(C)c1cc(NC(=O)CC)ccc1Cl
InChIInChI=1S/C38H42Cl2N4O5S/c1-5-8-11-22-44(38(47)43(4)34-24-29(19-20-33(34)40)41-36(45)7-3)25-27-14-17-28(18-15-27)31-23-26(6-2)16-21-35(31)50(48,49)42-37(46)30-12-9-10-13-32(30)39/h9-10,12-21,23-24H,5-8,11,22,25H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyXWLQNRUJAFBILS-UHFFFAOYSA-N
XLogP8.94
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.75
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
N-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide
CID 67849524
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
4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide
CID 15544043
[4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4264061
2-chloro-N-[(2R)-1-[4-chloro-3-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide
CID 41153673
1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea
CID 19024464
1-butyl-3-(3-ethylphenyl)-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]urea
CID 68519546
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-phenylphenyl)acetamide
CID 4664996
N-(3,4-diphenylphenyl)propanamide
CID 151136333
N-[2-chloro-5-(propanoylamino)phenyl]-4-ethylbenzamide
CID 2995153

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-[[[[2-chloro-5-(propanoylamino)phenyl]-methylcarbamoyl]-pentylamino]methyl]phenyl]-4-ethylphenyl]sulfonylbenzamide?
The IUPAC name of 2-chloro-N-[2-[4-[[[[2-chloro-5-(propanoylamino)phenyl]-methylcarbamoyl]-pentylamino]methyl]phenyl]-4-ethylphenyl]sulfonylbenzamide (CID 19024430) is 2-chloro-N-[2-[4-[[[[2-chloro-5-(propanoylamino)phenyl]-methylcarbamoyl]-pentylamino]methyl]phenyl]-4-ethylphenyl]sulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-[[[[2-chloro-5-(propanoylamino)phenyl]-methylcarbamoyl]-pentylamino]methyl]phenyl]-4-ethylphenyl]sulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[2-[4-[[[[2-chloro-5-(propanoylamino)phenyl]-methylcarbamoyl]-pentylamino]methyl]phenyl]-4-ethylphenyl]sulfonylbenzamide is CCCCCN(Cc1ccc(-c2cc(CC)ccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1)C(=O)N(C)c1cc(NC(=O)CC)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[4-[[[[2-chloro-5-(propanoylamino)phenyl]-methylcarbamoyl]-pentylamino]methyl]phenyl]-4-ethylphenyl]sulfonylbenzamide?
The InChIKey is XWLQNRUJAFBILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Cl2N4O5S/c1-5-8-11-22-44(38(47)43(4)34-24-29(19-20-33(34)40)41-36(45)7-3)25-27-14-17-28(18-15-27)31-23-26(6-2)16-21-35(31)50(48,49)42-37(46)30-12-9-10-13-32(30)39/h9-10,12-21,23-24H,5-8,11,22,25H2,1-4H3,(H,41,45)(H,42,46).
What are the key properties of 2-chloro-N-[2-[4-[[[[2-chloro-5-(propanoylamino)phenyl]-methylcarbamoyl]-pentylamino]methyl]phenyl]-4-ethylphenyl]sulfonylbenzamide?
2-chloro-N-[2-[4-[[[[2-chloro-5-(propanoylamino)phenyl]-methylcarbamoyl]-pentylamino]methyl]phenyl]-4-ethylphenyl]sulfonylbenzamide has a molecular weight of 737.75 g/mol, XLogP of 8.94, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-[[[[2-chloro-5-(propanoylamino)phenyl]-methylcarbamoyl]-pentylamino]methyl]phenyl]-4-ethylphenyl]sulfonylbenzamide is sourced from PubChem (CID 19024430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).