CID 134802077

C21H28N2O2S — CID 134802077

IUPAC—
SMILESCc1cc(C)cc(-c2ccc(CN3CCCC(N[S+](C)(=O)[O-])C3)cc2)c1
InChIInChI=1S/C21H28N2O2S/c1-16-11-17(2)13-20(12-16)19-8-6-18(7-9-19)14-23-10-4-5-21(15-23)22-26(3,24)25/h6-9,11-13,21H,4-5,10,14-15H2,1-3H3,(H-,22,24,25)
InChIKeyLNZVTOIXUWIASE-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.70
Rot. Bonds5

About CID 134802077

CID 134802077 (PubChem CID 134802077) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol.

Molecular Properties

Compound NameCID 134802077
PubChem CID134802077
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name—
SMILESCc1cc(C)cc(-c2ccc(CN3CCCC(N[S+](C)(=O)[O-])C3)cc2)c1
InChIInChI=1S/C21H28N2O2S/c1-16-11-17(2)13-20(12-16)19-8-6-18(7-9-19)14-23-10-4-5-21(15-23)22-26(3,24)25/h6-9,11-13,21H,4-5,10,14-15H2,1-3H3,(H-,22,24,25)
InChIKeyLNZVTOIXUWIASE-UHFFFAOYSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.70
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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N-[(4-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
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N,N-Diethyl-4-(phenyl-piperazin-1-yl-methyl)-benzenesulfonamide
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N-(2-(4-methylpiperazin-1-yl)-2-(p-tolyl)ethyl)benzenesulfonamide
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1-Benzyl-4-[(3-methylbenzyl)sulfonyl]piperazine
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Frequently Asked Questions

What is the IUPAC name of CID 134802077?
The IUPAC name of CID 134802077 (CID 134802077) is not available.
What is the SMILES notation for CID 134802077?
The canonical SMILES for CID 134802077 is Cc1cc(C)cc(-c2ccc(CN3CCCC(N[S+](C)(=O)[O-])C3)cc2)c1.
What is the InChIKey of CID 134802077?
The InChIKey is LNZVTOIXUWIASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-16-11-17(2)13-20(12-16)19-8-6-18(7-9-19)14-23-10-4-5-21(15-23)22-26(3,24)25/h6-9,11-13,21H,4-5,10,14-15H2,1-3H3,(H-,22,24,25).
What are the key properties of CID 134802077?
CID 134802077 has a molecular weight of 372.53 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134802077 is sourced from PubChem (CID 134802077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).