3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide

C26H24ClN5O5S2 — CID 99954541

IUPAC3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc2Cl)cc1
InChIInChI=1S/C26H24ClN5O5S2/c1-16-4-9-21(10-5-16)38(34,35)31-24-13-6-19(15-23(24)27)25(33)30-20-7-11-22(12-8-20)39(36,37)32-26-28-17(2)14-18(3)29-26/h4-15,31H,1-3H3,(H,30,33)(H,28,29,32)
InChIKeyMXRLNCSYERSSEX-UHFFFAOYSA-N
MW586.10 g/mol
LogP4.91
Rot. Bonds8

About 3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide

3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 99954541) has the molecular formula C26H24ClN5O5S2 and a molecular weight of 586.10 g/mol. Its IUPAC name is 3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID99954541
Molecular FormulaC26H24ClN5O5S2
Molecular Weight586.10 g/mol
Exact Mass585.09
IUPAC Name3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc2Cl)cc1
InChIInChI=1S/C26H24ClN5O5S2/c1-16-4-9-21(10-5-16)38(34,35)31-24-13-6-19(15-23(24)27)25(33)30-20-7-11-22(12-8-20)39(36,37)32-26-28-17(2)14-18(3)29-26/h4-15,31H,1-3H3,(H,30,33)(H,28,29,32)
InChIKeyMXRLNCSYERSSEX-UHFFFAOYSA-N
XLogP4.91
TPSA147.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.10
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 43909240
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 43907992
3-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 43909558
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 28567614
3,5-dichloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-methoxybenzamide
CID 18848606
methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 46770674
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 99942017
3-chloro-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 92677651
methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 1187341
2,5-dichloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 1010695
N-(2-chloro-4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 26637724
3,4-dichloro-N-[4-methoxy-3-[(4-methylphenyl)sulfonylamino]phenyl]benzamide
CID 18626096

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of 3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 99954541) is 3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for 3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc2Cl)cc1.
What is the InChIKey of 3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is MXRLNCSYERSSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O5S2/c1-16-4-9-21(10-5-16)38(34,35)31-24-13-6-19(15-23(24)27)25(33)30-20-7-11-22(12-8-20)39(36,37)32-26-28-17(2)14-18(3)29-26/h4-15,31H,1-3H3,(H,30,33)(H,28,29,32).
What are the key properties of 3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 586.10 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 99954541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).