2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride

C12H13Cl4NO3S — CID 65372415

IUPAC2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride
SMILESCCN(C(=O)c1c(Cl)c(Cl)cc(S(=O)(=O)Cl)c1Cl)C(C)C
InChIInChI=1S/C12H13Cl4NO3S/c1-4-17(6(2)3)12(18)9-10(14)7(13)5-8(11(9)15)21(16,19)20/h5-6H,4H2,1-3H3
InChIKeyHLRJENNPCCEMAU-UHFFFAOYSA-N
MW393.12 g/mol
LogP4.44
Rot. Bonds4

About 2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride

2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride (PubChem CID 65372415) has the molecular formula C12H13Cl4NO3S and a molecular weight of 393.12 g/mol. Its IUPAC name is 2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride
PubChem CID65372415
Molecular FormulaC12H13Cl4NO3S
Molecular Weight393.12 g/mol
Exact Mass390.94
IUPAC Name2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride
SMILESCCN(C(=O)c1c(Cl)c(Cl)cc(S(=O)(=O)Cl)c1Cl)C(C)C
InChIInChI=1S/C12H13Cl4NO3S/c1-4-17(6(2)3)12(18)9-10(14)7(13)5-8(11(9)15)21(16,19)20/h5-6H,4H2,1-3H3
InChIKeyHLRJENNPCCEMAU-UHFFFAOYSA-N
XLogP4.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.12
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride (CID 65372415) is 2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride is CCN(C(=O)c1c(Cl)c(Cl)cc(S(=O)(=O)Cl)c1Cl)C(C)C.
What is the InChIKey of 2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is HLRJENNPCCEMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl4NO3S/c1-4-17(6(2)3)12(18)9-10(14)7(13)5-8(11(9)15)21(16,19)20/h5-6H,4H2,1-3H3.
What are the key properties of 2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride?
2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 393.12 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 65372415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).