N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzenesulfonamide

C18H20N4O3S — CID 1204108

IUPACN-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C3\CCCC3=O)cc2)n1
InChIInChI=1S/C18H20N4O3S/c1-12-10-13(2)21-18(20-12)22-26(24,25)16-8-6-15(7-9-16)19-11-14-4-3-5-17(14)23/h6-11,19H,3-5H2,1-2H3,(H,20,21,22)/b14-11+
InChIKeyVFWOMRXZZMWXKP-SDNWHVSQSA-N
MW372.45 g/mol
LogP2.94
Rot. Bonds5

About N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzenesulfonamide

N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzenesulfonamide (PubChem CID 1204108) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzenesulfonamide
PubChem CID1204108
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C3\CCCC3=O)cc2)n1
InChIInChI=1S/C18H20N4O3S/c1-12-10-13(2)21-18(20-12)22-26(24,25)16-8-6-15(7-9-16)19-11-14-4-3-5-17(14)23/h6-11,19H,3-5H2,1-2H3,(H,20,21,22)/b14-11+
InChIKeyVFWOMRXZZMWXKP-SDNWHVSQSA-N
XLogP2.94
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N4-Acetylsulfamethazine
CID 66855
Ro 04-6790
CID 5312145
N-((2-Amino-6-methylpyrimidin-4-YL)methyl)-3-(((E)-(2-oxodihydrofuran-3(2H)-ylidene)methyl)amino)benzenesulfonamide
CID 17755582
N-[4-(4,6-Dimethyl-pyrimidin-2-ylsulfamoyl)-phenyl]-isobutyramide
CID 728482
N-(2,6-dimethylpyrimidin-4-yl)-4-{[(1E)-3-(4-methylphenyl)-3-oxoprop-1-en-1-yl]amino}benzenesulfonamide
CID 1224219
2-methyl-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}propanamide
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HSP90 Inhibitor, 6
CID 54592310
N-(4,6-dimethyl-2-pyrimidinyl)-4-({[(3-methylbutanoyl)amino]carbothioyl}amino)benzenesulfonamide
CID 1791766
N-(4,6-dimethyl-2-pyrimidinyl)-4-{[3-oxo-3-(2-thienyl)-1-propen-1-yl]amino}benzenesulfonamide
CID 5347924
4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 44528316
N-{4-[cyano(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}acetamide
CID 777142
N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}hexanamide
CID 4687447

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzenesulfonamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzenesulfonamide (CID 1204108) is N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzenesulfonamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzenesulfonamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C3\CCCC3=O)cc2)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzenesulfonamide?
The InChIKey is VFWOMRXZZMWXKP-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-12-10-13(2)21-18(20-12)22-26(24,25)16-8-6-15(7-9-16)19-11-14-4-3-5-17(14)23/h6-11,19H,3-5H2,1-2H3,(H,20,21,22)/b14-11+.
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzenesulfonamide?
N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzenesulfonamide has a molecular weight of 372.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-(2-oxocyclopentylidene)methyl]amino]benzenesulfonamide is sourced from PubChem (CID 1204108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).