(2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate

C14H8Cl5NO4S — CID 3006810

IUPAC(2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate
SMILESCS(=O)(=O)c1ccc(NC(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C14H8Cl5NO4S/c1-25(22,23)7-4-2-6(3-5-7)20-14(21)24-13-11(18)9(16)8(15)10(17)12(13)19/h2-5H,1H3,(H,20,21)
InChIKeyRESPGVFSGXNGGW-UHFFFAOYSA-N
MW463.55 g/mol
LogP5.97
Rot. Bonds3

About (2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate

(2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate (PubChem CID 3006810) has the molecular formula C14H8Cl5NO4S and a molecular weight of 463.55 g/mol. Its IUPAC name is (2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate.

Molecular Properties

Compound Name(2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate
PubChem CID3006810
Molecular FormulaC14H8Cl5NO4S
Molecular Weight463.55 g/mol
Exact Mass460.86
IUPAC Name(2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate
SMILESCS(=O)(=O)c1ccc(NC(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C14H8Cl5NO4S/c1-25(22,23)7-4-2-6(3-5-7)20-14(21)24-13-11(18)9(16)8(15)10(17)12(13)19/h2-5H,1H3,(H,20,21)
InChIKeyRESPGVFSGXNGGW-UHFFFAOYSA-N
XLogP5.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide
CID 43146371
2-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]acetamide
CID 43328952
2-methoxy-N-(4-methylsulfonylphenyl)propanamide
CID 47300837
1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea
CID 19967425
2-amino-2-methyl-N-(4-methylsulfonylphenyl)propanamide
CID 61264590
1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea
CID 110774671
[4-[4-[(4-methylphenyl)carbamoyloxy]phenyl]sulfonylphenyl] N-(4-methylphenyl)carbamate
CID 5112420
4-chloro-N-(4-methylsulfonylphenyl)pyridine-2-carboxamide
CID 9455833
1-[(2S)-1-methoxypropan-2-yl]-3-(4-methylsulfonylphenyl)urea
CID 94820739
1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea
CID 47197998
3-chloro-4-hydroxy-N-(4-methylsulfonylphenyl)benzamide
CID 28518831
2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide
CID 107021766

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate?
The IUPAC name of (2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate (CID 3006810) is (2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate.
What is the SMILES notation for (2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate?
The canonical SMILES for (2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate is CS(=O)(=O)c1ccc(NC(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1.
What is the InChIKey of (2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate?
The InChIKey is RESPGVFSGXNGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl5NO4S/c1-25(22,23)7-4-2-6(3-5-7)20-14(21)24-13-11(18)9(16)8(15)10(17)12(13)19/h2-5H,1H3,(H,20,21).
What are the key properties of (2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate?
(2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate has a molecular weight of 463.55 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate is sourced from PubChem (CID 3006810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).