dimethyl 5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzene-1,3-dicarboxylate

C23H27NO6S — CID 24511103

IUPACdimethyl 5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)c1
InChIInChI=1S/C23H27NO6S/c1-15(2)17-7-5-16(6-8-17)14-24(20-9-10-20)31(27,28)21-12-18(22(25)29-3)11-19(13-21)23(26)30-4/h5-8,11-13,15,20H,9-10,14H2,1-4H3
InChIKeyUQIHGKYQRHKADU-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.74
Rot. Bonds8

About dimethyl 5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzene-1,3-dicarboxylate

dimethyl 5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzene-1,3-dicarboxylate (PubChem CID 24511103) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is dimethyl 5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzene-1,3-dicarboxylate
PubChem CID24511103
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Namedimethyl 5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)c1
InChIInChI=1S/C23H27NO6S/c1-15(2)17-7-5-16(6-8-17)14-24(20-9-10-20)31(27,28)21-12-18(22(25)29-3)11-19(13-21)23(26)30-4/h5-8,11-13,15,20H,9-10,14H2,1-4H3
InChIKeyUQIHGKYQRHKADU-UHFFFAOYSA-N
XLogP3.74
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[cyclopropyl-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 35403081
5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]-2-methylbenzamide
CID 34045656
N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 24511102
methyl 4-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]sulfamoyl]benzoate
CID 26540361
2-cyano-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 17491309
3,5-dichloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 27664683
methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate
CID 90364669
4-[[cyclopropyl(naphthalen-2-ylsulfonyl)amino]methyl]-N-methylbenzamide
CID 24679199
methyl 4-[[(4-methoxyphenyl)sulfonyl-[1-(2-methylpropanoyl)piperidin-3-yl]amino]methyl]benzoate
CID 58718475
N-cyclopropyl-4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 31534798
N-[5-[cyclopropyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 26531285
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzene-1,3-dicarboxylate (CID 24511103) is dimethyl 5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)c1.
What is the InChIKey of dimethyl 5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzene-1,3-dicarboxylate?
The InChIKey is UQIHGKYQRHKADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-15(2)17-7-5-16(6-8-17)14-24(20-9-10-20)31(27,28)21-12-18(22(25)29-3)11-19(13-21)23(26)30-4/h5-8,11-13,15,20H,9-10,14H2,1-4H3.
What are the key properties of dimethyl 5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzene-1,3-dicarboxylate?
dimethyl 5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzene-1,3-dicarboxylate has a molecular weight of 445.54 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 24511103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).