4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide

C20H23N3O5S — CID 39314332

IUPAC4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
SMILESO=C(Nc1ccc(C(=O)NC[C@@H](O)c2ccccc2)cc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23N3O5S/c24-18(14-4-2-1-3-5-14)12-21-19(25)15-6-8-16(9-7-15)22-20(26)23-17-10-11-29(27,28)13-17/h1-9,17-18,24H,10-13H2,(H,21,25)(H2,22,23,26)/t17-,18+/m0/s1
InChIKeyJKDLFRVOVUVIJL-ZWKOTPCHSA-N
MW417.49 g/mol
LogP1.46
Rot. Bonds6

About 4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide

4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide (PubChem CID 39314332) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
PubChem CID39314332
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
SMILESO=C(Nc1ccc(C(=O)NC[C@@H](O)c2ccccc2)cc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23N3O5S/c24-18(14-4-2-1-3-5-14)12-21-19(25)15-6-8-16(9-7-15)22-20(26)23-17-10-11-29(27,28)13-17/h1-9,17-18,24H,10-13H2,(H,21,25)(H2,22,23,26)/t17-,18+/m0/s1
InChIKeyJKDLFRVOVUVIJL-ZWKOTPCHSA-N
XLogP1.46
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclopropylcarbamoylamino)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
CID 52506460
4-(cyclobutanecarbonylamino)-N-[(2R)-2-hydroxy-2-phenylethyl]benzamide
CID 95124395
4-(cyclobutanecarbonylamino)-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 95124394
N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42654442
N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42655672
4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 39342660
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide
CID 39337107
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)urea
CID 47016194
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923964

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide?
The IUPAC name of 4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide (CID 39314332) is 4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide.
What is the SMILES notation for 4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide?
The canonical SMILES for 4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide is O=C(Nc1ccc(C(=O)NC[C@@H](O)c2ccccc2)cc1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide?
The InChIKey is JKDLFRVOVUVIJL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H23N3O5S/c24-18(14-4-2-1-3-5-14)12-21-19(25)15-6-8-16(9-7-15)22-20(26)23-17-10-11-29(27,28)13-17/h1-9,17-18,24H,10-13H2,(H,21,25)(H2,22,23,26)/t17-,18+/m0/s1.
What are the key properties of 4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide?
4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide has a molecular weight of 417.49 g/mol, XLogP of 1.46, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide is sourced from PubChem (CID 39314332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).