3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide

C19H21N3O5S — CID 39999846

IUPAC3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCCc4occc43)c2)CCN1
InChIInChI=1S/C19H21N3O5S/c23-18-12-22(9-8-20-18)28(25,26)14-4-1-3-13(11-14)19(24)21-16-5-2-6-17-15(16)7-10-27-17/h1,3-4,7,10-11,16H,2,5-6,8-9,12H2,(H,20,23)(H,21,24)/t16-/m1/s1
InChIKeyKOKDKRLRVAFUDB-MRXNPFEDSA-N
MW403.46 g/mol
LogP1.21
Rot. Bonds4

About 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide

3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide (PubChem CID 39999846) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide.

Molecular Properties

Compound Name3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide
PubChem CID39999846
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCCc4occc43)c2)CCN1
InChIInChI=1S/C19H21N3O5S/c23-18-12-22(9-8-20-18)28(25,26)14-4-1-3-13(11-14)19(24)21-16-5-2-6-17-15(16)7-10-27-17/h1,3-4,7,10-11,16H,2,5-6,8-9,12H2,(H,20,23)(H,21,24)/t16-/m1/s1
InChIKeyKOKDKRLRVAFUDB-MRXNPFEDSA-N
XLogP1.21
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide with MolForge

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 119604999
3-fluoro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 86923832
3-(3-oxopiperazin-1-yl)sulfonyl-N-(2-piperidin-3-ylethyl)benzamide
CID 119559224
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
4-morpholin-4-ylsulfonyl-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-pyrrole-2-carboxamide
CID 97018501
N-(2,4-difluorophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55559568
N-(2-chloro-4-fluorophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55559777
N-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 125419401
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3H-benzimidazole-5-carboxamide
CID 60735715
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 56558648
3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 55556849
N-cyclopentyl-N-(furan-2-ylmethyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55587870

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide?
The IUPAC name of 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide (CID 39999846) is 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide.
What is the SMILES notation for 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide?
The canonical SMILES for 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide is O=C1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCCc4occc43)c2)CCN1.
What is the InChIKey of 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide?
The InChIKey is KOKDKRLRVAFUDB-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21N3O5S/c23-18-12-22(9-8-20-18)28(25,26)14-4-1-3-13(11-14)19(24)21-16-5-2-6-17-15(16)7-10-27-17/h1,3-4,7,10-11,16H,2,5-6,8-9,12H2,(H,20,23)(H,21,24)/t16-/m1/s1.
What are the key properties of 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide?
3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide has a molecular weight of 403.46 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxopiperazin-1-yl)sulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]benzamide is sourced from PubChem (CID 39999846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).