N-cycloheptyl-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide

C16H21Cl3N2O3S — CID 1249582

IUPACN-cycloheptyl-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NC1CCCCCC1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H21Cl3N2O3S/c1-25(23,24)21(15-9-13(18)12(17)8-14(15)19)10-16(22)20-11-6-4-2-3-5-7-11/h8-9,11H,2-7,10H2,1H3,(H,20,22)
InChIKeyRXWOQBFWZVYMFR-UHFFFAOYSA-N
MW427.78 g/mol
LogP4.25
Rot. Bonds5

About N-cycloheptyl-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide

N-cycloheptyl-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide (PubChem CID 1249582) has the molecular formula C16H21Cl3N2O3S and a molecular weight of 427.78 g/mol. Its IUPAC name is N-cycloheptyl-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
PubChem CID1249582
Molecular FormulaC16H21Cl3N2O3S
Molecular Weight427.78 g/mol
Exact Mass426.03
IUPAC NameN-cycloheptyl-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NC1CCCCCC1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H21Cl3N2O3S/c1-25(23,24)21(15-9-13(18)12(17)8-14(15)19)10-16(22)20-11-6-4-2-3-5-7-11/h8-9,11H,2-7,10H2,1H3,(H,20,22)
InChIKeyRXWOQBFWZVYMFR-UHFFFAOYSA-N
XLogP4.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.78
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 23883978
N-cycloheptyl-2-(2,6-dichloro-N-methylsulfonylanilino)acetamide
CID 113156955
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-cycloheptylacetamide
CID 2177494
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylacetamide
CID 113154945
N-cycloheptyl-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1322609
N-cyclohexyl-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide
CID 700395
N-cyclohexyl-2-(2,4-difluoro-N-methylsulfonylanilino)acetamide
CID 113156765
N-cyclohexyl-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide
CID 113157484
N-cyclopentyl-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 846470
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100546271
2-(2-cyano-N-methylsulfonylanilino)-N-cyclopentylacetamide
CID 113157125
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100514349

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-cycloheptyl-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide (CID 1249582) is N-cycloheptyl-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-cycloheptyl-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-cycloheptyl-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide is CS(=O)(=O)N(CC(=O)NC1CCCCCC1)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-cycloheptyl-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The InChIKey is RXWOQBFWZVYMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl3N2O3S/c1-25(23,24)21(15-9-13(18)12(17)8-14(15)19)10-16(22)20-11-6-4-2-3-5-7-11/h8-9,11H,2-7,10H2,1H3,(H,20,22).
What are the key properties of N-cycloheptyl-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
N-cycloheptyl-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide has a molecular weight of 427.78 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 1249582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).