2,4,6-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonamide

C24H30Cl6N2O6S2 — CID 87786077

IUPAC2,4,6-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonamide
SMILESCC(C)(C)[C@@H](CO)NS(=O)(=O)c1c(Cl)cc(Cl)c(N([C@H](CO)C(C)(C)C)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1Cl
InChIInChI=1S/C24H30Cl6N2O6S2/c1-23(2,3)18(10-33)31-39(35,36)22-16(29)8-15(28)21(20(22)30)32(19(11-34)24(4,5)6)40(37,38)17-9-13(26)12(25)7-14(17)27/h7-9,18-19,31,33-34H,10-11H2,1-6H3/t18-,19-/m1/s1
InChIKeyZCRMHTAEPFAIRI-RTBURBONSA-N
MW719.36 g/mol
LogP6.89
Rot. Bonds9

About 2,4,6-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonamide

2,4,6-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonamide (PubChem CID 87786077) has the molecular formula C24H30Cl6N2O6S2 and a molecular weight of 719.36 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonamide
PubChem CID87786077
Molecular FormulaC24H30Cl6N2O6S2
Molecular Weight719.36 g/mol
Exact Mass715.97
IUPAC Name2,4,6-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonamide
SMILESCC(C)(C)[C@@H](CO)NS(=O)(=O)c1c(Cl)cc(Cl)c(N([C@H](CO)C(C)(C)C)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1Cl
InChIInChI=1S/C24H30Cl6N2O6S2/c1-23(2,3)18(10-33)31-39(35,36)22-16(29)8-15(28)21(20(22)30)32(19(11-34)24(4,5)6)40(37,38)17-9-13(26)12(25)7-14(17)27/h7-9,18-19,31,33-34H,10-11H2,1-6H3/t18-,19-/m1/s1
InChIKeyZCRMHTAEPFAIRI-RTBURBONSA-N
XLogP6.89
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.36
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2,4,6-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of 2,4,6-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonamide (CID 87786077) is 2,4,6-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for 2,4,6-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonamide is CC(C)(C)[C@@H](CO)NS(=O)(=O)c1c(Cl)cc(Cl)c(N([C@H](CO)C(C)(C)C)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1Cl.
What is the InChIKey of 2,4,6-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is ZCRMHTAEPFAIRI-RTBURBONSA-N. The full InChI is InChI=1S/C24H30Cl6N2O6S2/c1-23(2,3)18(10-33)31-39(35,36)22-16(29)8-15(28)21(20(22)30)32(19(11-34)24(4,5)6)40(37,38)17-9-13(26)12(25)7-14(17)27/h7-9,18-19,31,33-34H,10-11H2,1-6H3/t18-,19-/m1/s1.
What are the key properties of 2,4,6-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonamide?
2,4,6-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 719.36 g/mol, XLogP of 6.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 87786077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).