4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide

C32H36N6O4S2 — CID 18724986

IUPAC4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide
SMILESCCCCCCCCNC(=O)c1c(Sc2nnnn2-c2ccccc2)c(S(N)(=O)(O)c2ccccc2)c2ccccc2c1O
InChIInChI=1S/C32H36N6O4S2/c1-2-3-4-5-6-15-22-34-31(40)27-28(39)25-20-13-14-21-26(25)30(44(33,41,42)24-18-11-8-12-19-24)29(27)43-32-35-36-37-38(32)23-16-9-7-10-17-23/h7-14,16-21,39H,2-6,15,22H2,1H3,(H,34,40)(H3,33,41,42)
InChIKeyGODRLPQVPLULQP-UHFFFAOYSA-N
MW632.81 g/mol
LogP6.35
Rot. Bonds13

About 4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide

4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide (PubChem CID 18724986) has the molecular formula C32H36N6O4S2 and a molecular weight of 632.81 g/mol. Its IUPAC name is 4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide
PubChem CID18724986
Molecular FormulaC32H36N6O4S2
Molecular Weight632.81 g/mol
Exact Mass632.22
IUPAC Name4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide
SMILESCCCCCCCCNC(=O)c1c(Sc2nnnn2-c2ccccc2)c(S(N)(=O)(O)c2ccccc2)c2ccccc2c1O
InChIInChI=1S/C32H36N6O4S2/c1-2-3-4-5-6-15-22-34-31(40)27-28(39)25-20-13-14-21-26(25)30(44(33,41,42)24-18-11-8-12-19-24)29(27)43-32-35-36-37-38(32)23-16-9-7-10-17-23/h7-14,16-21,39H,2-6,15,22H2,1H3,(H,34,40)(H3,33,41,42)
InChIKeyGODRLPQVPLULQP-UHFFFAOYSA-N
XLogP6.35
TPSA156.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide?
The IUPAC name of 4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide (CID 18724986) is 4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide.
What is the SMILES notation for 4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide?
The canonical SMILES for 4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide is CCCCCCCCNC(=O)c1c(Sc2nnnn2-c2ccccc2)c(S(N)(=O)(O)c2ccccc2)c2ccccc2c1O.
What is the InChIKey of 4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide?
The InChIKey is GODRLPQVPLULQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4S2/c1-2-3-4-5-6-15-22-34-31(40)27-28(39)25-20-13-14-21-26(25)30(44(33,41,42)24-18-11-8-12-19-24)29(27)43-32-35-36-37-38(32)23-16-9-7-10-17-23/h7-14,16-21,39H,2-6,15,22H2,1H3,(H,34,40)(H3,33,41,42).
What are the key properties of 4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide?
4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide has a molecular weight of 632.81 g/mol, XLogP of 6.35, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide is sourced from PubChem (CID 18724986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).