1,1-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]thiolan-3-amine

C19H23NO3S — CID 75382479

IUPAC1,1-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]thiolan-3-amine
SMILESCC(NC1CCS(=O)(=O)C1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C19H23NO3S/c1-15(20-18-10-11-24(21,22)14-18)17-8-5-9-19(12-17)23-13-16-6-3-2-4-7-16/h2-9,12,15,18,20H,10-11,13-14H2,1H3
InChIKeyHVSLJBMHVMIPBW-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.10
Rot. Bonds6

About 1,1-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]thiolan-3-amine

1,1-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]thiolan-3-amine (PubChem CID 75382479) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 1,1-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]thiolan-3-amine
PubChem CID75382479
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name1,1-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]thiolan-3-amine
SMILESCC(NC1CCS(=O)(=O)C1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C19H23NO3S/c1-15(20-18-10-11-24(21,22)14-18)17-8-5-9-19(12-17)23-13-16-6-3-2-4-7-16/h2-9,12,15,18,20H,10-11,13-14H2,1H3
InChIKeyHVSLJBMHVMIPBW-UHFFFAOYSA-N
XLogP3.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-((2S,3R)-4-(3-methoxybenzylamino)-3-hydroxy-1-phenylbutan-2-yl)-3-(heptan-4-ylsulfonyl)propanamide
CID 44445149
N-[2-(2,5-difluorophenoxy)ethyl]-8-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride
CID 145964722
[3-(Benzyloxy)benzyl](2-thienylmethyl)amine hydrochloride
CID 2959648
(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-dioxo-5-[(3-propoxyphenyl)methyl]thian-4-ol
CID 57386304
[(2R)-1-[[4-[[3-(methylsulfonylmethyl)phenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
CID 137653999
N-[2-(2,5-difluorophenoxy)ethyl]-6-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride
CID 145966751
(3R,4S,5S)-3-(3-Isopropyl-benzylamino)-1,1-dioxo-5-(3-propoxy-benzyl)-hexahydro-1 lambda*6*-thiopyran-4-ol
CID 24877750
N-((2S,3R)-4-(3-methoxybenzylamino)-3-hydroxy-1-phenylbutan-2-yl)-3-(methylsulfonyl)propanamide
CID 44445146
N-[(3-Methoxyphenyl)methyl]-3-[(4-methylphenyl)methanesulfonyl]propanamide
CID 5068931
N-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylbenzyl)sulfonyl]propanamide
CID 4135986
N-((2S,3R)-4-(3-methoxybenzylamino)-3-hydroxy-1-phenylbutan-2-yl)-3-(pentan-2-ylsulfonyl)propanamide
CID 44445148
2-[(3-Phenylmethoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 56668913

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]thiolan-3-amine (CID 75382479) is 1,1-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]thiolan-3-amine is CC(NC1CCS(=O)(=O)C1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 1,1-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]thiolan-3-amine?
The InChIKey is HVSLJBMHVMIPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-15(20-18-10-11-24(21,22)14-18)17-8-5-9-19(12-17)23-13-16-6-3-2-4-7-16/h2-9,12,15,18,20H,10-11,13-14H2,1H3.
What are the key properties of 1,1-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]thiolan-3-amine?
1,1-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]thiolan-3-amine has a molecular weight of 345.46 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]thiolan-3-amine is sourced from PubChem (CID 75382479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).