ethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate

C21H29ClN4O4S — CID 91581485

IUPACethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate
SMILESCC.CCOC(=O)c1cnc(C(C)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1Cl
InChIInChI=1S/C19H23ClN4O4S.C2H6/c1-3-28-19(25)16-13-21-18(22-17(16)20)14(2)23-9-11-24(12-10-23)29(26,27)15-7-5-4-6-8-15;1-2/h4-8,13-14H,3,9-12H2,1-2H3;1-2H3
InChIKeyBRMUAMUMLPEWOP-UHFFFAOYSA-N
MW469.01 g/mol
LogP3.40
Rot. Bonds6

About ethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate

ethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate (PubChem CID 91581485) has the molecular formula C21H29ClN4O4S and a molecular weight of 469.01 g/mol. Its IUPAC name is ethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate
PubChem CID91581485
Molecular FormulaC21H29ClN4O4S
Molecular Weight469.01 g/mol
Exact Mass468.16
IUPAC Nameethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate
SMILESCC.CCOC(=O)c1cnc(C(C)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1Cl
InChIInChI=1S/C19H23ClN4O4S.C2H6/c1-3-28-19(25)16-13-21-18(22-17(16)20)14(2)23-9-11-24(12-10-23)29(26,27)15-7-5-4-6-8-15;1-2/h4-8,13-14H,3,9-12H2,1-2H3;1-2H3
InChIKeyBRMUAMUMLPEWOP-UHFFFAOYSA-N
XLogP3.40
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate?
The IUPAC name of ethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate (CID 91581485) is ethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate.
What is the SMILES notation for ethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate?
The canonical SMILES for ethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate is CC.CCOC(=O)c1cnc(C(C)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1Cl.
What is the InChIKey of ethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate?
The InChIKey is BRMUAMUMLPEWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4S.C2H6/c1-3-28-19(25)16-13-21-18(22-17(16)20)14(2)23-9-11-24(12-10-23)29(26,27)15-7-5-4-6-8-15;1-2/h4-8,13-14H,3,9-12H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate?
ethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate has a molecular weight of 469.01 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate is sourced from PubChem (CID 91581485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).