ethyl 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)-5-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxylate

C25H23ClN4O4S — CID 144563860

IUPACethyl 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)-5-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cc(Cl)ccc2C)cc(-c2cc(NC)ncn2)n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23ClN4O4S/c1-4-34-25(31)24-20(19-12-17(26)11-10-16(19)2)13-22(21-14-23(27-3)29-15-28-21)30(24)35(32,33)18-8-6-5-7-9-18/h5-15H,4H2,1-3H3,(H,27,28,29)
InChIKeyWSCNFACDOOZSLH-UHFFFAOYSA-N
MW511.00 g/mol
LogP5.03
Rot. Bonds7

About ethyl 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)-5-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxylate

ethyl 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)-5-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxylate (PubChem CID 144563860) has the molecular formula C25H23ClN4O4S and a molecular weight of 511.00 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)-5-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)-5-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxylate
PubChem CID144563860
Molecular FormulaC25H23ClN4O4S
Molecular Weight511.00 g/mol
Exact Mass510.11
IUPAC Nameethyl 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)-5-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cc(Cl)ccc2C)cc(-c2cc(NC)ncn2)n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23ClN4O4S/c1-4-34-25(31)24-20(19-12-17(26)11-10-16(19)2)13-22(21-14-23(27-3)29-15-28-21)30(24)35(32,33)18-8-6-5-7-9-18/h5-15H,4H2,1-3H3,(H,27,28,29)
InChIKeyWSCNFACDOOZSLH-UHFFFAOYSA-N
XLogP5.03
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.00
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5-chloro-2-methylphenyl)-N-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-1-carboxamide
CID 118129264
ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate
CID 142627137
ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate
CID 143230555
ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743
ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate
CID 139995122
1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate
CID 174753505
ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate
CID 142890256
ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22547238
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate
CID 66924523
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate
CID 54083886

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)-5-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)-5-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxylate (CID 144563860) is ethyl 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)-5-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)-5-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)-5-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxylate is CCOC(=O)c1c(-c2cc(Cl)ccc2C)cc(-c2cc(NC)ncn2)n1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)-5-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxylate?
The InChIKey is WSCNFACDOOZSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S/c1-4-34-25(31)24-20(19-12-17(26)11-10-16(19)2)13-22(21-14-23(27-3)29-15-28-21)30(24)35(32,33)18-8-6-5-7-9-18/h5-15H,4H2,1-3H3,(H,27,28,29).
What are the key properties of ethyl 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)-5-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxylate?
ethyl 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)-5-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxylate has a molecular weight of 511.00 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)-5-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 144563860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).