ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate

C24H28N2O6S2 — CID 144649558

IUPACethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
SMILESCC.COC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H22N2O6S2.C2H6/c1-15-4-9-18(10-5-15)31(26,27)23-20-13-8-17(22(25)30-3)14-21(20)24-32(28,29)19-11-6-16(2)7-12-19;1-2/h4-14,23-24H,1-3H3;1-2H3
InChIKeyRDWQTSNTMNBORR-UHFFFAOYSA-N
MW504.63 g/mol
LogP4.72
Rot. Bonds7

About ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate

ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 144649558) has the molecular formula C24H28N2O6S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
PubChem CID144649558
Molecular FormulaC24H28N2O6S2
Molecular Weight504.63 g/mol
Exact Mass504.14
IUPAC Nameethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
SMILESCC.COC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H22N2O6S2.C2H6/c1-15-4-9-18(10-5-15)31(26,27)23-20-13-8-17(22(25)30-3)14-21(20)24-32(28,29)19-11-6-16(2)7-12-19;1-2/h4-14,23-24H,1-3H3;1-2H3
InChIKeyRDWQTSNTMNBORR-UHFFFAOYSA-N
XLogP4.72
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate
CID 25469548
methyl 3-[[3-methyl-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 19061768
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
methyl 4-[(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 36525556
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
methyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate
CID 158009702
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
methyl 4-[(4-fluorophenyl)sulfonylamino]-3-methoxybenzoate
CID 18629030
methyl 4-methoxy-3-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 3707700
tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372622
N,3-dimethyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 41465640

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate (CID 144649558) is ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate is CC.COC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(NS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is RDWQTSNTMNBORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S2.C2H6/c1-15-4-9-18(10-5-15)31(26,27)23-20-13-8-17(22(25)30-3)14-21(20)24-32(28,29)19-11-6-16(2)7-12-19;1-2/h4-14,23-24H,1-3H3;1-2H3.
What are the key properties of ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate?
ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 504.63 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 144649558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).