3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-N-(2-pyridin-2-ylethyl)benzamide

C28H23ClF3N3O3S — CID 4845522

IUPAC3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-N-(2-pyridin-2-ylethyl)benzamide
SMILESO=C(NCCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H23ClF3N3O3S/c29-25-13-12-21(27(36)34-16-14-23-10-4-5-15-33-23)17-26(25)39(37,38)35(19-20-7-2-1-3-8-20)24-11-6-9-22(18-24)28(30,31)32/h1-13,15,17-18H,14,16,19H2,(H,34,36)
InChIKeyQZZJZALHWAVVSU-UHFFFAOYSA-N
MW574.02 g/mol
LogP6.12
Rot. Bonds9

About 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-N-(2-pyridin-2-ylethyl)benzamide

3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 4845522) has the molecular formula C28H23ClF3N3O3S and a molecular weight of 574.02 g/mol. Its IUPAC name is 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID4845522
Molecular FormulaC28H23ClF3N3O3S
Molecular Weight574.02 g/mol
Exact Mass573.11
IUPAC Name3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-N-(2-pyridin-2-ylethyl)benzamide
SMILESO=C(NCCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H23ClF3N3O3S/c29-25-13-12-21(27(36)34-16-14-23-10-4-5-15-33-23)17-26(25)39(37,38)35(19-20-7-2-1-3-8-20)24-11-6-9-22(18-24)28(30,31)32/h1-13,15,17-18H,14,16,19H2,(H,34,36)
InChIKeyQZZJZALHWAVVSU-UHFFFAOYSA-N
XLogP6.12
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.02
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-{N-[(4-chlorophenyl)sulfonyl]ethanehydrazonoyl}phenyl)isonicotinamide
CID 5454652
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide
CID 987988
4-{[(4-Chloro-benzenesulfonyl)-pyridin-2-ylmethyl-amino]-methyl}-N-(1-phenyl-cyclopropyl)-benzamide
CID 44237762
4-{[[(4-chlorophenyl)sulfonyl](pyridin-2-ylmethyl)amino]methyl}-N-(cyclopropylmethyl)benzamide
CID 44253168
N-(4-chloro-3-(pyridin-2-yl)phenyl)-3-(methylsulfonyl)benzamide
CID 45485696
N-(3-chlorobenzyl)-4-{[[(4-chlorophenyl)sulfonyl](pyridin-2-ylmethyl)amino]methyl}benzamide
CID 46891183
2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-sulfamoylbenzamide
CID 52948348
4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 59053520
4-fluoro-3-[(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139369409
3-fluoro-5-[(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139369549
4-chloro-3-[(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139390897
3-chloro-5-[(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139390901

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-N-(2-pyridin-2-ylethyl)benzamide (CID 4845522) is 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-N-(2-pyridin-2-ylethyl)benzamide is O=C(NCCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is QZZJZALHWAVVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N3O3S/c29-25-13-12-21(27(36)34-16-14-23-10-4-5-15-33-23)17-26(25)39(37,38)35(19-20-7-2-1-3-8-20)24-11-6-9-22(18-24)28(30,31)32/h1-13,15,17-18H,14,16,19H2,(H,34,36).
What are the key properties of 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-N-(2-pyridin-2-ylethyl)benzamide?
3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 574.02 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 4845522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).