benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium

C21H27N2O3S+ — CID 9445960

IUPACbenzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium
SMILESC[C@H]([NH2+]C(c1ccccc1)c1ccccc1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H26N2O3S/c1-16(21(24)23(2)19-13-14-27(25,26)15-19)22-20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19-20,22H,13-15H2,1-2H3/p+1/t16-,19+/m0/s1
InChIKeyPZWPUJVCDXKCDD-QFBILLFUSA-O
MW387.53 g/mol
LogP1.37
Rot. Bonds6

About benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium

benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium (PubChem CID 9445960) has the molecular formula C21H27N2O3S+ and a molecular weight of 387.53 g/mol. Its IUPAC name is benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Namebenzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium
PubChem CID9445960
Molecular FormulaC21H27N2O3S+
Molecular Weight387.53 g/mol
Exact Mass387.17
IUPAC Namebenzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium
SMILESC[C@H]([NH2+]C(c1ccccc1)c1ccccc1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H26N2O3S/c1-16(21(24)23(2)19-13-14-27(25,26)15-19)22-20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19-20,22H,13-15H2,1-2H3/p+1/t16-,19+/m0/s1
InChIKeyPZWPUJVCDXKCDD-QFBILLFUSA-O
XLogP1.37
TPSA71.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-phenyl-2-phenylsulfanylacetamide
CID 51274597
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]propanamide
CID 124824463
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8640117
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea
CID 42885771
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 46614350
2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyridin-3-ylacetamide
CID 110753928
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide
CID 60561640
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250290
2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 24595012
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 26008872
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62617631

Frequently Asked Questions

What is the IUPAC name of benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium?
The IUPAC name of benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium (CID 9445960) is benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium?
The canonical SMILES for benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium is C[C@H]([NH2+]C(c1ccccc1)c1ccccc1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium?
The InChIKey is PZWPUJVCDXKCDD-QFBILLFUSA-O. The full InChI is InChI=1S/C21H26N2O3S/c1-16(21(24)23(2)19-13-14-27(25,26)15-19)22-20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19-20,22H,13-15H2,1-2H3/p+1/t16-,19+/m0/s1.
What are the key properties of benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium?
benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium has a molecular weight of 387.53 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9445960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).