CID 134787498

C18H20N2O4S2 — CID 134787498

IUPAC—
SMILESCOc1ccc(C2=NOC3(CCCN([S+](=O)([O-])c4cccs4)C3)C2)cc1
InChIInChI=1S/C18H20N2O4S2/c1-23-15-7-5-14(6-8-15)16-12-18(24-19-16)9-3-10-20(13-18)26(21,22)17-4-2-11-25-17/h2,4-8,11H,3,9-10,12-13H2,1H3
InChIKeyNJZFNVDNTVUXPM-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.32
Rot. Bonds4

About CID 134787498

CID 134787498 (PubChem CID 134787498) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol.

Molecular Properties

Compound NameCID 134787498
PubChem CID134787498
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name—
SMILESCOc1ccc(C2=NOC3(CCCN([S+](=O)([O-])c4cccs4)C3)C2)cc1
InChIInChI=1S/C18H20N2O4S2/c1-23-15-7-5-14(6-8-15)16-12-18(24-19-16)9-3-10-20(13-18)26(21,22)17-4-2-11-25-17/h2,4-8,11H,3,9-10,12-13H2,1H3
InChIKeyNJZFNVDNTVUXPM-UHFFFAOYSA-N
XLogP3.32
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.32
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

CID 134787889
CID 134787889
[3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134790637
CID 134800585
CID 134800585
CID 134791539
CID 134791539
3-benzyl-9-[(4-methoxyphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134794834
7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene
CID 134788234
N-(4-methoxyphenyl)-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 155877056
3-phenyl-8-propan-2-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58873306
N-(4-methoxyphenyl)-9-(4-methylphenyl)sulfonyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131648680
(5R,8S)-3-(4-methoxyphenyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid
CID 10992436
(4-ethylpiperazin-1-yl)-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone
CID 91946021
3-phenyl-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134787877

Frequently Asked Questions

What is the IUPAC name of CID 134787498?
The IUPAC name of CID 134787498 (CID 134787498) is not available.
What is the SMILES notation for CID 134787498?
The canonical SMILES for CID 134787498 is COc1ccc(C2=NOC3(CCCN([S+](=O)([O-])c4cccs4)C3)C2)cc1.
What is the InChIKey of CID 134787498?
The InChIKey is NJZFNVDNTVUXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-23-15-7-5-14(6-8-15)16-12-18(24-19-16)9-3-10-20(13-18)26(21,22)17-4-2-11-25-17/h2,4-8,11H,3,9-10,12-13H2,1H3.
What are the key properties of CID 134787498?
CID 134787498 has a molecular weight of 392.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787498 is sourced from PubChem (CID 134787498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).