CID 134800958

C20H25ClN2O2S — CID 134800958

IUPAC—
SMILESCc1ccc(-c2cccc(CN3CCCC(N[S+](C)(=O)[O-])C3)c2)cc1Cl
InChIInChI=1S/C20H25ClN2O2S/c1-15-8-9-18(12-20(15)21)17-6-3-5-16(11-17)13-23-10-4-7-19(14-23)22-26(2,24)25/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3,(H-,22,24,25)
InChIKeyUACMEFSBHDJSBN-UHFFFAOYSA-N
MW392.95 g/mol
LogP4.04
Rot. Bonds5

About CID 134800958

CID 134800958 (PubChem CID 134800958) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol.

Molecular Properties

Compound NameCID 134800958
PubChem CID134800958
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC Name—
SMILESCc1ccc(-c2cccc(CN3CCCC(N[S+](C)(=O)[O-])C3)c2)cc1Cl
InChIInChI=1S/C20H25ClN2O2S/c1-15-8-9-18(12-20(15)21)17-6-3-5-16(11-17)13-23-10-4-7-19(14-23)22-26(2,24)25/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3,(H-,22,24,25)
InChIKeyUACMEFSBHDJSBN-UHFFFAOYSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 134802594
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methyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of CID 134800958?
The IUPAC name of CID 134800958 (CID 134800958) is not available.
What is the SMILES notation for CID 134800958?
The canonical SMILES for CID 134800958 is Cc1ccc(-c2cccc(CN3CCCC(N[S+](C)(=O)[O-])C3)c2)cc1Cl.
What is the InChIKey of CID 134800958?
The InChIKey is UACMEFSBHDJSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c1-15-8-9-18(12-20(15)21)17-6-3-5-16(11-17)13-23-10-4-7-19(14-23)22-26(2,24)25/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3,(H-,22,24,25).
What are the key properties of CID 134800958?
CID 134800958 has a molecular weight of 392.95 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134800958 is sourced from PubChem (CID 134800958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).