N-[4-[(3-chloroanilino)oxysulfanyl-methylamino]phenyl]-2-hydroxybenzamide;sulfane

C20H20ClN3O3S2 — CID 170976846

IUPACN-[4-[(3-chloroanilino)oxysulfanyl-methylamino]phenyl]-2-hydroxybenzamide;sulfane
SMILESCN(SONc1cccc(Cl)c1)c1ccc(NC(=O)c2ccccc2O)cc1.S
InChIInChI=1S/C20H18ClN3O3S.H2S/c1-24(28-27-23-16-6-4-5-14(21)13-16)17-11-9-15(10-12-17)22-20(26)18-7-2-3-8-19(18)25;/h2-13,23,25H,1H3,(H,22,26);1H2
InChIKeyHUBMZAPSOHCXRG-UHFFFAOYSA-N
MW449.99 g/mol
LogP5.45
Rot. Bonds7

About N-[4-[(3-chloroanilino)oxysulfanyl-methylamino]phenyl]-2-hydroxybenzamide;sulfane

N-[4-[(3-chloroanilino)oxysulfanyl-methylamino]phenyl]-2-hydroxybenzamide;sulfane (PubChem CID 170976846) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is N-[4-[(3-chloroanilino)oxysulfanyl-methylamino]phenyl]-2-hydroxybenzamide;sulfane.

Molecular Properties

Compound NameN-[4-[(3-chloroanilino)oxysulfanyl-methylamino]phenyl]-2-hydroxybenzamide;sulfane
PubChem CID170976846
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC NameN-[4-[(3-chloroanilino)oxysulfanyl-methylamino]phenyl]-2-hydroxybenzamide;sulfane
SMILESCN(SONc1cccc(Cl)c1)c1ccc(NC(=O)c2ccccc2O)cc1.S
InChIInChI=1S/C20H18ClN3O3S.H2S/c1-24(28-27-23-16-6-4-5-14(21)13-16)17-11-9-15(10-12-17)22-20(26)18-7-2-3-8-19(18)25;/h2-13,23,25H,1H3,(H,22,26);1H2
InChIKeyHUBMZAPSOHCXRG-UHFFFAOYSA-N
XLogP5.45
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.99
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(3-chlorophenyl)-5-[methyl(methylsulfanyl)amino]benzamide
CID 146668345
2-chloro-N-(3-chlorophenyl)-3-methoxybenzamide
CID 45051393
ethane;2-hydroxy-N-phenylbenzamide
CID 54170056
2-hydroxy-N-phenylbenzamide
CID 157209959
N-(3-chlorophenyl)-2-hydroxy-4-methoxybenzamide
CID 5274047
2-hydroxy-N-phenylbenzamide chloride
CID 19021936
1-(3-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 155517349
N-(3-chlorophenyl)-2-ethylsulfanylbenzamide
CID 4631179
N-[4-[2-(3-chlorophenyl)ethylamino]phenyl]-2-methoxybenzamide
CID 112985705
2-hydroxy-N-phenylbenzamide;1,2,4-trichloro-5-dimethoxyphosphorylsulfanylbenzene
CID 19390439
N-(3-chlorophenyl)-2-fluorobenzamide
CID 531935
N-(3-chlorophenyl)-3-hydroxypyridine-4-carboxamide
CID 81443324

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloroanilino)oxysulfanyl-methylamino]phenyl]-2-hydroxybenzamide;sulfane?
The IUPAC name of N-[4-[(3-chloroanilino)oxysulfanyl-methylamino]phenyl]-2-hydroxybenzamide;sulfane (CID 170976846) is N-[4-[(3-chloroanilino)oxysulfanyl-methylamino]phenyl]-2-hydroxybenzamide;sulfane.
What is the SMILES notation for N-[4-[(3-chloroanilino)oxysulfanyl-methylamino]phenyl]-2-hydroxybenzamide;sulfane?
The canonical SMILES for N-[4-[(3-chloroanilino)oxysulfanyl-methylamino]phenyl]-2-hydroxybenzamide;sulfane is CN(SONc1cccc(Cl)c1)c1ccc(NC(=O)c2ccccc2O)cc1.S.
What is the InChIKey of N-[4-[(3-chloroanilino)oxysulfanyl-methylamino]phenyl]-2-hydroxybenzamide;sulfane?
The InChIKey is HUBMZAPSOHCXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S.H2S/c1-24(28-27-23-16-6-4-5-14(21)13-16)17-11-9-15(10-12-17)22-20(26)18-7-2-3-8-19(18)25;/h2-13,23,25H,1H3,(H,22,26);1H2.
What are the key properties of N-[4-[(3-chloroanilino)oxysulfanyl-methylamino]phenyl]-2-hydroxybenzamide;sulfane?
N-[4-[(3-chloroanilino)oxysulfanyl-methylamino]phenyl]-2-hydroxybenzamide;sulfane has a molecular weight of 449.99 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloroanilino)oxysulfanyl-methylamino]phenyl]-2-hydroxybenzamide;sulfane is sourced from PubChem (CID 170976846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).