(3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine

C16H25NO6S2 — CID 21006794

IUPAC(3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC(C)(C)C)cc1OC
InChIInChI=1S/C16H25NO6S2/c1-16(2,3)17-12-9-24(18,19)10-15(12)25(20,21)11-6-7-13(22-4)14(8-11)23-5/h6-8,12,15,17H,9-10H2,1-5H3/t12-,15-/m0/s1
InChIKeyDGXHVESMVGZJND-WFASDCNBSA-N
MW391.51 g/mol
LogP1.03
Rot. Bonds5

About (3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 21006794) has the molecular formula C16H25NO6S2 and a molecular weight of 391.51 g/mol. Its IUPAC name is (3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID21006794
Molecular FormulaC16H25NO6S2
Molecular Weight391.51 g/mol
Exact Mass391.11
IUPAC Name(3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC(C)(C)C)cc1OC
InChIInChI=1S/C16H25NO6S2/c1-16(2,3)17-12-9-24(18,19)10-15(12)25(20,21)11-6-7-13(22-4)14(8-11)23-5/h6-8,12,15,17H,9-10H2,1-5H3/t12-,15-/m0/s1
InChIKeyDGXHVESMVGZJND-WFASDCNBSA-N
XLogP1.03
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006790
(3S,4R)-N-tert-butyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine
CID 39774642
(3S,4R)-4-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 21006757
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 45370257
(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897947
(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006750
methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
CID 39775353
(3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775364
(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide
CID 21006809
(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
CID 21006776
(3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 42346261
N-tert-butyl-3,4-dimethoxybenzenesulfonamide
CID 795187

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 21006794) is (3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine is COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC(C)(C)C)cc1OC.
What is the InChIKey of (3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is DGXHVESMVGZJND-WFASDCNBSA-N. The full InChI is InChI=1S/C16H25NO6S2/c1-16(2,3)17-12-9-24(18,19)10-15(12)25(20,21)11-6-7-13(22-4)14(8-11)23-5/h6-8,12,15,17H,9-10H2,1-5H3/t12-,15-/m0/s1.
What are the key properties of (3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 391.51 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 21006794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).