[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate

C21H23N3O6S — CID 4840651

IUPAC[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESNC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H23N3O6S/c22-21(27)23-17-8-6-16(7-9-17)20(26)30-13-19(25)24(12-15-4-2-1-3-5-15)18-10-11-31(28,29)14-18/h1-9,18H,10-14H2,(H3,22,23,27)
InChIKeyNHISCFFWTPEBEL-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.55
Rot. Bonds7

About [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate

[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate (PubChem CID 4840651) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
PubChem CID4840651
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESNC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H23N3O6S/c22-21(27)23-17-8-6-16(7-9-17)20(26)30-13-19(25)24(12-15-4-2-1-3-5-15)18-10-11-31(28,29)14-18/h1-9,18H,10-14H2,(H3,22,23,27)
InChIKeyNHISCFFWTPEBEL-UHFFFAOYSA-N
XLogP1.55
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018452
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7703051
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 41409699
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648635
4-O-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851681
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385911
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 41489084
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 51564690
[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416033
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416038
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate?
The IUPAC name of [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate (CID 4840651) is [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate is NC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate?
The InChIKey is NHISCFFWTPEBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c22-21(27)23-17-8-6-16(7-9-17)20(26)30-13-19(25)24(12-15-4-2-1-3-5-15)18-10-11-31(28,29)14-18/h1-9,18H,10-14H2,(H3,22,23,27).
What are the key properties of [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate?
[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate has a molecular weight of 445.50 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 4840651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).