ethyl 2-[[1-[(4-methylphenyl)sulfonylamino]-9H-carbazol-3-yl]sulfanyl]acetate

C23H22N2O4S2 — CID 155526589

IUPACethyl 2-[[1-[(4-methylphenyl)sulfonylamino]-9H-carbazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1cc(NS(=O)(=O)c2ccc(C)cc2)c2[nH]c3ccccc3c2c1
InChIInChI=1S/C23H22N2O4S2/c1-3-29-22(26)14-30-16-12-19-18-6-4-5-7-20(18)24-23(19)21(13-16)25-31(27,28)17-10-8-15(2)9-11-17/h4-13,24-25H,3,14H2,1-2H3
InChIKeyWJJBUIUNBUPAJN-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.09
Rot. Bonds7

About ethyl 2-[[1-[(4-methylphenyl)sulfonylamino]-9H-carbazol-3-yl]sulfanyl]acetate

ethyl 2-[[1-[(4-methylphenyl)sulfonylamino]-9H-carbazol-3-yl]sulfanyl]acetate (PubChem CID 155526589) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl 2-[[1-[(4-methylphenyl)sulfonylamino]-9H-carbazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[(4-methylphenyl)sulfonylamino]-9H-carbazol-3-yl]sulfanyl]acetate
PubChem CID155526589
Molecular FormulaC23H22N2O4S2
Molecular Weight454.57 g/mol
Exact Mass454.10
IUPAC Nameethyl 2-[[1-[(4-methylphenyl)sulfonylamino]-9H-carbazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1cc(NS(=O)(=O)c2ccc(C)cc2)c2[nH]c3ccccc3c2c1
InChIInChI=1S/C23H22N2O4S2/c1-3-29-22(26)14-30-16-12-19-18-6-4-5-7-20(18)24-23(19)21(13-16)25-31(27,28)17-10-8-15(2)9-11-17/h4-13,24-25H,3,14H2,1-2H3
InChIKeyWJJBUIUNBUPAJN-UHFFFAOYSA-N
XLogP5.09
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
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ethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate
CID 169372608
2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 1184112
ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
CID 2835145
ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate
CID 157339847
ethyl 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]acetate;2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]acetic acid
CID 159394073
ethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate
CID 132528762
ethyl 5-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 139957908
9H-carbazole;4-methylbenzenesulfonic acid
CID 173038183
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 9-methyl-4-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate
CID 166175368

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(4-methylphenyl)sulfonylamino]-9H-carbazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[1-[(4-methylphenyl)sulfonylamino]-9H-carbazol-3-yl]sulfanyl]acetate (CID 155526589) is ethyl 2-[[1-[(4-methylphenyl)sulfonylamino]-9H-carbazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[1-[(4-methylphenyl)sulfonylamino]-9H-carbazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[1-[(4-methylphenyl)sulfonylamino]-9H-carbazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1cc(NS(=O)(=O)c2ccc(C)cc2)c2[nH]c3ccccc3c2c1.
What is the InChIKey of ethyl 2-[[1-[(4-methylphenyl)sulfonylamino]-9H-carbazol-3-yl]sulfanyl]acetate?
The InChIKey is WJJBUIUNBUPAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c1-3-29-22(26)14-30-16-12-19-18-6-4-5-7-20(18)24-23(19)21(13-16)25-31(27,28)17-10-8-15(2)9-11-17/h4-13,24-25H,3,14H2,1-2H3.
What are the key properties of ethyl 2-[[1-[(4-methylphenyl)sulfonylamino]-9H-carbazol-3-yl]sulfanyl]acetate?
ethyl 2-[[1-[(4-methylphenyl)sulfonylamino]-9H-carbazol-3-yl]sulfanyl]acetate has a molecular weight of 454.57 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(4-methylphenyl)sulfonylamino]-9H-carbazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 155526589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).