CID 134799899

C21H24N4O3S — CID 134799899

IUPAC—
SMILESCc1noc(C)c1[S+](=O)([O-])N1CCN(Cc2ccccc2-c2cccnc2)CC1
InChIInChI=1S/C21H24N4O3S/c1-16-21(17(2)28-23-16)29(26,27)25-12-10-24(11-13-25)15-19-6-3-4-8-20(19)18-7-5-9-22-14-18/h3-9,14H,10-13,15H2,1-2H3
InChIKeySLRFYVJUSZKYDJ-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.08
Rot. Bonds5

About CID 134799899

CID 134799899 (PubChem CID 134799899) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol.

Molecular Properties

Compound NameCID 134799899
PubChem CID134799899
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name—
SMILESCc1noc(C)c1[S+](=O)([O-])N1CCN(Cc2ccccc2-c2cccnc2)CC1
InChIInChI=1S/C21H24N4O3S/c1-16-21(17(2)28-23-16)29(26,27)25-12-10-24(11-13-25)15-19-6-3-4-8-20(19)18-7-5-9-22-14-18/h3-9,14H,10-13,15H2,1-2H3
InChIKeySLRFYVJUSZKYDJ-UHFFFAOYSA-N
XLogP3.08
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-Dimethyl-isoxazol-5-yl)-2-pyridin-3-yl-benzenesulfonamide
CID 9797546
N-(3,4-Dimethyl-isoxazol-5-yl)-2-pyridin-2-yl-benzenesulfonamide
CID 9949368
4''-Pyrazin-2-yl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 18660520
4''-Pyridin-2-yl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 18660521
4''-Pyridin-3-yl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 19085510
N-[(E)-2-(4-{[4-(2,3-Dimethylphenyl)piperazino]sulfonyl}-3-methyl-5-isoxazolyl)-1-ethenyl]-N,N-dimethylamine
CID 20969453
1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 3238502
N-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 72544375
3,5-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid
CID 72544604
N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-3,5-dimethyl-4-isoxazolesulfonamide
CID 42379326
1-[(3,5-Dimethyl-1,2-oxazol-4-YL)sulfonyl]-N-methyl-N-[(pyridin-3-YL)methyl]azetidin-3-amine
CID 124041013
3-(1-Naphthyl)-5-(3-pyridinylsulfonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 45221972

Frequently Asked Questions

What is the IUPAC name of CID 134799899?
The IUPAC name of CID 134799899 (CID 134799899) is not available.
What is the SMILES notation for CID 134799899?
The canonical SMILES for CID 134799899 is Cc1noc(C)c1[S+](=O)([O-])N1CCN(Cc2ccccc2-c2cccnc2)CC1.
What is the InChIKey of CID 134799899?
The InChIKey is SLRFYVJUSZKYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-16-21(17(2)28-23-16)29(26,27)25-12-10-24(11-13-25)15-19-6-3-4-8-20(19)18-7-5-9-22-14-18/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of CID 134799899?
CID 134799899 has a molecular weight of 412.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134799899 is sourced from PubChem (CID 134799899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).