CID 134790671

C17H20N4O4S — CID 134790671

IUPAC—
SMILESC=CCNC(=O)c1cn2c(n1)CN([S+](=O)([O-])c1cccc(OC)c1)CC2
InChIInChI=1S/C17H20N4O4S/c1-3-7-18-17(22)15-11-20-8-9-21(12-16(20)19-15)26(23,24)14-6-4-5-13(10-14)25-2/h3-6,10-11H,1,7-9,12H2,2H3,(H-,18,22,23,24)
InChIKeyNTIAFDOOJBLVJG-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.23
Rot. Bonds6

About CID 134790671

CID 134790671 (PubChem CID 134790671) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol.

Molecular Properties

Compound NameCID 134790671
PubChem CID134790671
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name—
SMILESC=CCNC(=O)c1cn2c(n1)CN([S+](=O)([O-])c1cccc(OC)c1)CC2
InChIInChI=1S/C17H20N4O4S/c1-3-7-18-17(22)15-11-20-8-9-21(12-16(20)19-15)26(23,24)14-6-4-5-13(10-14)25-2/h3-6,10-11H,1,7-9,12H2,2H3,(H-,18,22,23,24)
InChIKeyNTIAFDOOJBLVJG-UHFFFAOYSA-N
XLogP1.23
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dibutyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione
CID 10718949
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 2916260
3-Butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbut-2-enyl)purine-2,6-dione
CID 9956651
N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide
CID 10456913
3-Butyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione
CID 10501593
3-Butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbutyl)purine-2,6-dione
CID 10576624
1,3-Dibutyl-7-(3,4-dimethoxyphenyl)sulfonyl-8-methylpurine-2,6-dione
CID 10624486
1,3-Dibutyl-7-[4-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione
CID 10672635
1,3-Dibutyl-7-(4-methoxyphenyl)sulfonylpurine-2,6-dione
CID 10741496
7-(4-Butoxyphenyl)sulfonyl-1,3-dibutylpurine-2,6-dione
CID 10838321
N-({5-[(4-Methoxyphenyl)sulfonyl]-3-methyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-C]pyridin-2-YL}methyl)propanamide
CID 53191090
N-{[3-Ethyl-5-(4-methoxybenzenesulfonyl)-3H,4H,5H,6H,7H-imidazo[4,5-C]pyridin-2-YL]methyl}acetamide
CID 53191106

Frequently Asked Questions

What is the IUPAC name of CID 134790671?
The IUPAC name of CID 134790671 (CID 134790671) is not available.
What is the SMILES notation for CID 134790671?
The canonical SMILES for CID 134790671 is C=CCNC(=O)c1cn2c(n1)CN([S+](=O)([O-])c1cccc(OC)c1)CC2.
What is the InChIKey of CID 134790671?
The InChIKey is NTIAFDOOJBLVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-3-7-18-17(22)15-11-20-8-9-21(12-16(20)19-15)26(23,24)14-6-4-5-13(10-14)25-2/h3-6,10-11H,1,7-9,12H2,2H3,(H-,18,22,23,24).
What are the key properties of CID 134790671?
CID 134790671 has a molecular weight of 376.44 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790671 is sourced from PubChem (CID 134790671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).