4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

C26H33N5O5S2 — CID 2147322

IUPAC4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)cc2)n1
InChIInChI=1S/C26H33N5O5S2/c1-18(2)16-31(17-19(3)4)38(35,36)24-10-6-21(7-11-24)25(32)29-22-8-12-23(13-9-22)37(33,34)30-26-27-15-14-20(5)28-26/h6-15,18-19H,16-17H2,1-5H3,(H,29,32)(H,27,28,30)
InChIKeyKLNHQZKYWKFNFV-UHFFFAOYSA-N
MW559.71 g/mol
LogP4.14
Rot. Bonds11

About 4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (PubChem CID 2147322) has the molecular formula C26H33N5O5S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
PubChem CID2147322
Molecular FormulaC26H33N5O5S2
Molecular Weight559.71 g/mol
Exact Mass559.19
IUPAC Name4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)cc2)n1
InChIInChI=1S/C26H33N5O5S2/c1-18(2)16-31(17-19(3)4)38(35,36)24-10-6-21(7-11-24)25(32)29-22-8-12-23(13-9-22)37(33,34)30-26-27-15-14-20(5)28-26/h6-15,18-19H,16-17H2,1-5H3,(H,29,32)(H,27,28,30)
InChIKeyKLNHQZKYWKFNFV-UHFFFAOYSA-N
XLogP4.14
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 18590086
4-(dibutylsulfamoyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 18560761
4-[bis(prop-2-enyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 2147353
4-tert-butyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 1150961
4-iodo-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 38011101
4-[benzyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 2147450
4-[dimethylsulfamoyl(methyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 30396309
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 43915430
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(pentanoylamino)benzamide;hydrochloride
CID 163328969
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 16801174
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 2147340
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 43908824

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (CID 2147322) is 4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)cc2)n1.
What is the InChIKey of 4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The InChIKey is KLNHQZKYWKFNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5S2/c1-18(2)16-31(17-19(3)4)38(35,36)24-10-6-21(7-11-24)25(32)29-22-8-12-23(13-9-22)37(33,34)30-26-27-15-14-20(5)28-26/h6-15,18-19H,16-17H2,1-5H3,(H,29,32)(H,27,28,30).
What are the key properties of 4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide has a molecular weight of 559.71 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 2147322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).