1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid

C19H20N4O4S — CID 69163746

IUPAC1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid
SMILESCc1cccc(CNS(N)(=O)=O)c1.O=C(O)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C11H8N2O2.C8H12N2O2S/c14-11(15)9-6-12-10(13-7-9)8-4-2-1-3-5-8;1-7-3-2-4-8(5-7)6-10-13(9,11)12/h1-7H,(H,14,15);2-5,10H,6H2,1H3,(H2,9,11,12)
InChIKeySQLWLROPTMMGSK-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.13
Rot. Bonds5

About 1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid

1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid (PubChem CID 69163746) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid
PubChem CID69163746
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid
SMILESCc1cccc(CNS(N)(=O)=O)c1.O=C(O)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C11H8N2O2.C8H12N2O2S/c14-11(15)9-6-12-10(13-7-9)8-4-2-1-3-5-8;1-7-3-2-4-8(5-7)6-10-13(9,11)12/h1-7H,(H,14,15);2-5,10H,6H2,1H3,(H2,9,11,12)
InChIKeySQLWLROPTMMGSK-UHFFFAOYSA-N
XLogP2.13
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene
CID 69122712
1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid
CID 69122730
1-methyl-3-[(sulfamoylamino)methyl]benzene
CID 66917095
4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene
CID 69122538
2-methyl-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 90099980
N-(3-methylphenyl)-2-phenylpyrimidine-5-carboxamide
CID 3634035
N-[(3-methylphenyl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide
CID 110681408
N-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide
CID 109255805
N-[(3-phenylphenyl)methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72848910
2-[(3-methylphenyl)methylamino]-N-phenylpyrimidine-5-carboxamide
CID 109255987
N-[(3-methylphenyl)methyl]-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109155882
5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 63748833

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of 1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid (CID 69163746) is 1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for 1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid is Cc1cccc(CNS(N)(=O)=O)c1.O=C(O)c1cnc(-c2ccccc2)nc1.
What is the InChIKey of 1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid?
The InChIKey is SQLWLROPTMMGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2.C8H12N2O2S/c14-11(15)9-6-12-10(13-7-9)8-4-2-1-3-5-8;1-7-3-2-4-8(5-7)6-10-13(9,11)12/h1-7H,(H,14,15);2-5,10H,6H2,1H3,(H2,9,11,12).
What are the key properties of 1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid?
1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid has a molecular weight of 400.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 69163746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).