(3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

C19H21F2NO3S — CID 35034403

IUPAC(3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CN(Cc2cccc(F)c2F)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H21F2NO3S/c1-25-17-7-5-14(6-8-17)11-22(16-9-10-26(23,24)13-16)12-15-3-2-4-18(20)19(15)21/h2-8,16H,9-13H2,1H3/t16-/m0/s1
InChIKeyHMRMDPUWQFASSL-INIZCTEOSA-N
MW381.44 g/mol
LogP3.16
Rot. Bonds6

About (3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

(3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 35034403) has the molecular formula C19H21F2NO3S and a molecular weight of 381.44 g/mol. Its IUPAC name is (3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID35034403
Molecular FormulaC19H21F2NO3S
Molecular Weight381.44 g/mol
Exact Mass381.12
IUPAC Name(3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CN(Cc2cccc(F)c2F)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H21F2NO3S/c1-25-17-7-5-14(6-8-17)11-22(16-9-10-26(23,24)13-16)12-15-3-2-4-18(20)19(15)21/h2-8,16H,9-13H2,1H3/t16-/m0/s1
InChIKeyHMRMDPUWQFASSL-INIZCTEOSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine
CID 55831232
(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 99866180
1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 120847480
N-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 55446420
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 124764964
N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 78833868
N-[(4-methoxyphenyl)methyl]-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 55446360
(3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine
CID 35032438
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 55446333
2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
CID 35031781
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
4-[[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one
CID 35032199

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 35034403) is (3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is COc1ccc(CN(Cc2cccc(F)c2F)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is HMRMDPUWQFASSL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21F2NO3S/c1-25-17-7-5-14(6-8-17)11-22(16-9-10-26(23,24)13-16)12-15-3-2-4-18(20)19(15)21/h2-8,16H,9-13H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
(3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 381.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 35034403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).