ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate

C24H20ClN3O5S — CID 139995122

IUPACethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccccc2)c(N)c1
InChIInChI=1S/C24H20ClN3O5S/c1-2-33-24(30)15-8-10-20(19(26)13-15)27-23(29)22-14-16-12-17(25)9-11-21(16)28(22)34(31,32)18-6-4-3-5-7-18/h3-14H,2,26H2,1H3,(H,27,29)
InChIKeyPLAYBEHPHLVCMH-UHFFFAOYSA-N
MW497.96 g/mol
LogP4.54
Rot. Bonds6

About ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate

ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate (PubChem CID 139995122) has the molecular formula C24H20ClN3O5S and a molecular weight of 497.96 g/mol. Its IUPAC name is ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate
PubChem CID139995122
Molecular FormulaC24H20ClN3O5S
Molecular Weight497.96 g/mol
Exact Mass497.08
IUPAC Nameethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccccc2)c(N)c1
InChIInChI=1S/C24H20ClN3O5S/c1-2-33-24(30)15-8-10-20(19(26)13-15)27-23(29)22-14-16-12-17(25)9-11-21(16)28(22)34(31,32)18-6-4-3-5-7-18/h3-14H,2,26H2,1H3,(H,27,29)
InChIKeyPLAYBEHPHLVCMH-UHFFFAOYSA-N
XLogP4.54
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]phenoxy]propanoate
CID 139995200
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
[1-(benzenesulfonyl)-5-chloroindol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 56646601
ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate
CID 142627137
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
ethyl 3-amino-4-(3-chloroanilino)benzoate
CID 61307975
ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate
CID 143230555
[1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone
CID 23003432
ethyl 4-[[2-(benzenesulfonamido)benzoyl]amino]-3-chlorobenzoate
CID 92679847
methyl 2-[[1-(benzenesulfonyl)-5-chloroindol-2-yl]methoxy]acetate
CID 68676184
ethyl 3-amino-4-[(3-chlorophenyl)methylamino]benzoate
CID 62532277
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate (CID 139995122) is ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccccc2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate?
The InChIKey is PLAYBEHPHLVCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5S/c1-2-33-24(30)15-8-10-20(19(26)13-15)27-23(29)22-14-16-12-17(25)9-11-21(16)28(22)34(31,32)18-6-4-3-5-7-18/h3-14H,2,26H2,1H3,(H,27,29).
What are the key properties of ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate?
ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate has a molecular weight of 497.96 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 139995122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).