4-[(4-chlorophenoxy)sulfinylamino]-N-dodecyl-N-ethyl-1-hydroxynaphthalene-2-carboxamide

C31H41ClN2O4S — CID 20665721

IUPAC4-[(4-chlorophenoxy)sulfinylamino]-N-dodecyl-N-ethyl-1-hydroxynaphthalene-2-carboxamide
SMILESCCCCCCCCCCCCN(CC)C(=O)c1cc(NS(=O)Oc2ccc(Cl)cc2)c2ccccc2c1O
InChIInChI=1S/C31H41ClN2O4S/c1-3-5-6-7-8-9-10-11-12-15-22-34(4-2)31(36)28-23-29(26-16-13-14-17-27(26)30(28)35)33-39(37)38-25-20-18-24(32)19-21-25/h13-14,16-21,23,33,35H,3-12,15,22H2,1-2H3
InChIKeyJXIFSLLTNNKHMY-UHFFFAOYSA-N
MW573.20 g/mol
LogP8.65
Rot. Bonds17

About 4-[(4-chlorophenoxy)sulfinylamino]-N-dodecyl-N-ethyl-1-hydroxynaphthalene-2-carboxamide

4-[(4-chlorophenoxy)sulfinylamino]-N-dodecyl-N-ethyl-1-hydroxynaphthalene-2-carboxamide (PubChem CID 20665721) has the molecular formula C31H41ClN2O4S and a molecular weight of 573.20 g/mol. Its IUPAC name is 4-[(4-chlorophenoxy)sulfinylamino]-N-dodecyl-N-ethyl-1-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenoxy)sulfinylamino]-N-dodecyl-N-ethyl-1-hydroxynaphthalene-2-carboxamide
PubChem CID20665721
Molecular FormulaC31H41ClN2O4S
Molecular Weight573.20 g/mol
Exact Mass572.25
IUPAC Name4-[(4-chlorophenoxy)sulfinylamino]-N-dodecyl-N-ethyl-1-hydroxynaphthalene-2-carboxamide
SMILESCCCCCCCCCCCCN(CC)C(=O)c1cc(NS(=O)Oc2ccc(Cl)cc2)c2ccccc2c1O
InChIInChI=1S/C31H41ClN2O4S/c1-3-5-6-7-8-9-10-11-12-15-22-34(4-2)31(36)28-23-29(26-16-13-14-17-27(26)30(28)35)33-39(37)38-25-20-18-24(32)19-21-25/h13-14,16-21,23,33,35H,3-12,15,22H2,1-2H3
InChIKeyJXIFSLLTNNKHMY-UHFFFAOYSA-N
XLogP8.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.20
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene
CID 57013458
4-chloro-N-ethyl-N-octylbenzamide
CID 91716392
4-benzyl-1-hydroxy-N,N-dioctylnaphthalene-2-carboxamide
CID 18716940
N-butyl-2-chloro-N-ethylbenzamide
CID 2164666
1-hydroxy-N,N-dimethyl-4-[[5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]naphthalene-2-carboxamide
CID 20665654
2-bromo-N-dodecyl-N-ethylbenzamide
CID 91728318
1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene
CID 18724561
2-hydroxy-N,N-dioctadecylbenzamide
CID 58731350
N-(3-aminopropyl)-N-ethyl-1-hydroxynaphthalene-2-carboxamide
CID 43319188
N-butyl-N-ethyl-2-(methylamino)benzamide
CID 61377458
N-(3-aminopropyl)-N-ethylnaphthalene-1-carboxamide
CID 43319197
1-N-naphthalen-1-yl-2-N,2-N-dipentylbenzene-1,2-dicarboxamide
CID 2827367

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenoxy)sulfinylamino]-N-dodecyl-N-ethyl-1-hydroxynaphthalene-2-carboxamide?
The IUPAC name of 4-[(4-chlorophenoxy)sulfinylamino]-N-dodecyl-N-ethyl-1-hydroxynaphthalene-2-carboxamide (CID 20665721) is 4-[(4-chlorophenoxy)sulfinylamino]-N-dodecyl-N-ethyl-1-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenoxy)sulfinylamino]-N-dodecyl-N-ethyl-1-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for 4-[(4-chlorophenoxy)sulfinylamino]-N-dodecyl-N-ethyl-1-hydroxynaphthalene-2-carboxamide is CCCCCCCCCCCCN(CC)C(=O)c1cc(NS(=O)Oc2ccc(Cl)cc2)c2ccccc2c1O.
What is the InChIKey of 4-[(4-chlorophenoxy)sulfinylamino]-N-dodecyl-N-ethyl-1-hydroxynaphthalene-2-carboxamide?
The InChIKey is JXIFSLLTNNKHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN2O4S/c1-3-5-6-7-8-9-10-11-12-15-22-34(4-2)31(36)28-23-29(26-16-13-14-17-27(26)30(28)35)33-39(37)38-25-20-18-24(32)19-21-25/h13-14,16-21,23,33,35H,3-12,15,22H2,1-2H3.
What are the key properties of 4-[(4-chlorophenoxy)sulfinylamino]-N-dodecyl-N-ethyl-1-hydroxynaphthalene-2-carboxamide?
4-[(4-chlorophenoxy)sulfinylamino]-N-dodecyl-N-ethyl-1-hydroxynaphthalene-2-carboxamide has a molecular weight of 573.20 g/mol, XLogP of 8.65, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenoxy)sulfinylamino]-N-dodecyl-N-ethyl-1-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 20665721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).