1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]pyrazole-4-sulfonamide

C21H29N5O4S — CID 110200304

IUPAC1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCC(=O)N2CCCCCNC(=O)CC2c2ccccc2)cn1
InChIInChI=1S/C21H29N5O4S/c1-2-25-16-18(14-23-25)31(29,30)24-15-21(28)26-12-8-4-7-11-22-20(27)13-19(26)17-9-5-3-6-10-17/h3,5-6,9-10,14,16,19,24H,2,4,7-8,11-13,15H2,1H3,(H,22,27)
InChIKeyOBPJSDLAGDWQKL-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.44
Rot. Bonds6

About 1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]pyrazole-4-sulfonamide

1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]pyrazole-4-sulfonamide (PubChem CID 110200304) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]pyrazole-4-sulfonamide
PubChem CID110200304
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCC(=O)N2CCCCCNC(=O)CC2c2ccccc2)cn1
InChIInChI=1S/C21H29N5O4S/c1-2-25-16-18(14-23-25)31(29,30)24-15-21(28)26-12-8-4-7-11-22-20(27)13-19(26)17-9-5-3-6-10-17/h3,5-6,9-10,14,16,19,24H,2,4,7-8,11-13,15H2,1H3,(H,22,27)
InChIKeyOBPJSDLAGDWQKL-UHFFFAOYSA-N
XLogP1.44
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]pyrazole-4-sulfonamide (CID 110200304) is 1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]pyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)NCC(=O)N2CCCCCNC(=O)CC2c2ccccc2)cn1.
What is the InChIKey of 1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]pyrazole-4-sulfonamide?
The InChIKey is OBPJSDLAGDWQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-2-25-16-18(14-23-25)31(29,30)24-15-21(28)26-12-8-4-7-11-22-20(27)13-19(26)17-9-5-3-6-10-17/h3,5-6,9-10,14,16,19,24H,2,4,7-8,11-13,15H2,1H3,(H,22,27).
What are the key properties of 1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]pyrazole-4-sulfonamide?
1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]pyrazole-4-sulfonamide has a molecular weight of 447.56 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 110200304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).