CID 70701380

C19H17ClN2O3S — CID 70701380

IUPAC—
SMILESO=[S+]([O-])(Nc1ccccc1)c1ccc(NCc2ccc(Cl)cc2O)cc1
InChIInChI=1S/C19H17ClN2O3S/c20-15-7-6-14(19(23)12-15)13-21-16-8-10-18(11-9-16)26(24,25)22-17-4-2-1-3-5-17/h1-12H,13H2,(H3-,21,22,23,24,25)
InChIKeyUNQLCYKUHACPRY-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.67
Rot. Bonds6

About CID 70701380

CID 70701380 (PubChem CID 70701380) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol.

Molecular Properties

Compound NameCID 70701380
PubChem CID70701380
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name—
SMILESO=[S+]([O-])(Nc1ccccc1)c1ccc(NCc2ccc(Cl)cc2O)cc1
InChIInChI=1S/C19H17ClN2O3S/c20-15-7-6-14(19(23)12-15)13-21-16-8-10-18(11-9-16)26(24,25)22-17-4-2-1-3-5-17/h1-12H,13H2,(H3-,21,22,23,24,25)
InChIKeyUNQLCYKUHACPRY-UHFFFAOYSA-N
XLogP4.67
TPSA84.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 70701380?
The IUPAC name of CID 70701380 (CID 70701380) is not available.
What is the SMILES notation for CID 70701380?
The canonical SMILES for CID 70701380 is O=[S+]([O-])(Nc1ccccc1)c1ccc(NCc2ccc(Cl)cc2O)cc1.
What is the InChIKey of CID 70701380?
The InChIKey is UNQLCYKUHACPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c20-15-7-6-14(19(23)12-15)13-21-16-8-10-18(11-9-16)26(24,25)22-17-4-2-1-3-5-17/h1-12H,13H2,(H3-,21,22,23,24,25).
What are the key properties of CID 70701380?
CID 70701380 has a molecular weight of 388.88 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70701380 is sourced from PubChem (CID 70701380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).