hexadecylperoxyperoxy N-[4-chloro-3-(methylcarbamoylamino)phenyl]sulfamate

C24H42ClN3O8S — CID 54366900

IUPAChexadecylperoxyperoxy N-[4-chloro-3-(methylcarbamoylamino)phenyl]sulfamate
SMILESCCCCCCCCCCCCCCCCOOOOOS(=O)(=O)Nc1ccc(Cl)c(NC(=O)NC)c1
InChIInChI=1S/C24H42ClN3O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-32-33-34-35-36-37(30,31)28-21-17-18-22(25)23(20-21)27-24(29)26-2/h17-18,20,28H,3-16,19H2,1-2H3,(H2,26,27,29)
InChIKeyUQKQAGZNFWLTDY-UHFFFAOYSA-N
MW568.13 g/mol
LogP6.97
Rot. Bonds23

About hexadecylperoxyperoxy N-[4-chloro-3-(methylcarbamoylamino)phenyl]sulfamate

hexadecylperoxyperoxy N-[4-chloro-3-(methylcarbamoylamino)phenyl]sulfamate (PubChem CID 54366900) has the molecular formula C24H42ClN3O8S and a molecular weight of 568.13 g/mol. Its IUPAC name is hexadecylperoxyperoxy N-[4-chloro-3-(methylcarbamoylamino)phenyl]sulfamate.

Molecular Properties

Compound Namehexadecylperoxyperoxy N-[4-chloro-3-(methylcarbamoylamino)phenyl]sulfamate
PubChem CID54366900
Molecular FormulaC24H42ClN3O8S
Molecular Weight568.13 g/mol
Exact Mass567.24
IUPAC Namehexadecylperoxyperoxy N-[4-chloro-3-(methylcarbamoylamino)phenyl]sulfamate
SMILESCCCCCCCCCCCCCCCCOOOOOS(=O)(=O)Nc1ccc(Cl)c(NC(=O)NC)c1
InChIInChI=1S/C24H42ClN3O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-32-33-34-35-36-37(30,31)28-21-17-18-22(25)23(20-21)27-24(29)26-2/h17-18,20,28H,3-16,19H2,1-2H3,(H2,26,27,29)
InChIKeyUQKQAGZNFWLTDY-UHFFFAOYSA-N
XLogP6.97
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.13
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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CID 22957705
N-(5-acetamido-2-chlorophenyl)octanamide
CID 60538690
2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide
CID 88508931
heptyl N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]carbamate
CID 2250939
2-amino-N-[2-chloro-5-(methanesulfonamido)phenyl]pentanamide
CID 43706825
N-[2-chloro-5-(propanoylamino)phenyl]-4-pentoxybenzamide
CID 55799104
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide
CID 88814911
3,5-dichloro-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 18848899
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide
CID 65225006
3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide
CID 47223827

Frequently Asked Questions

What is the IUPAC name of hexadecylperoxyperoxy N-[4-chloro-3-(methylcarbamoylamino)phenyl]sulfamate?
The IUPAC name of hexadecylperoxyperoxy N-[4-chloro-3-(methylcarbamoylamino)phenyl]sulfamate (CID 54366900) is hexadecylperoxyperoxy N-[4-chloro-3-(methylcarbamoylamino)phenyl]sulfamate.
What is the SMILES notation for hexadecylperoxyperoxy N-[4-chloro-3-(methylcarbamoylamino)phenyl]sulfamate?
The canonical SMILES for hexadecylperoxyperoxy N-[4-chloro-3-(methylcarbamoylamino)phenyl]sulfamate is CCCCCCCCCCCCCCCCOOOOOS(=O)(=O)Nc1ccc(Cl)c(NC(=O)NC)c1.
What is the InChIKey of hexadecylperoxyperoxy N-[4-chloro-3-(methylcarbamoylamino)phenyl]sulfamate?
The InChIKey is UQKQAGZNFWLTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42ClN3O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-32-33-34-35-36-37(30,31)28-21-17-18-22(25)23(20-21)27-24(29)26-2/h17-18,20,28H,3-16,19H2,1-2H3,(H2,26,27,29).
What are the key properties of hexadecylperoxyperoxy N-[4-chloro-3-(methylcarbamoylamino)phenyl]sulfamate?
hexadecylperoxyperoxy N-[4-chloro-3-(methylcarbamoylamino)phenyl]sulfamate has a molecular weight of 568.13 g/mol, XLogP of 6.97, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecylperoxyperoxy N-[4-chloro-3-(methylcarbamoylamino)phenyl]sulfamate is sourced from PubChem (CID 54366900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).