(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine

C16H23NO5S2 — CID 20897808

IUPAC(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC2CCCO2)cc1
InChIInChI=1S/C16H23NO5S2/c1-12-4-6-14(7-5-12)24(20,21)16-11-23(18,19)10-15(16)17-9-13-3-2-8-22-13/h4-7,13,15-17H,2-3,8-11H2,1H3/t13?,15-,16-/m0/s1
InChIKeyXIDDKBCCNOBOSW-FMYDAXTQSA-N
MW373.50 g/mol
LogP0.70
Rot. Bonds5

About (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine

(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine (PubChem CID 20897808) has the molecular formula C16H23NO5S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
PubChem CID20897808
Molecular FormulaC16H23NO5S2
Molecular Weight373.50 g/mol
Exact Mass373.10
IUPAC Name(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC2CCCO2)cc1
InChIInChI=1S/C16H23NO5S2/c1-12-4-6-14(7-5-12)24(20,21)16-11-23(18,19)10-15(16)17-9-13-3-2-8-22-13/h4-7,13,15-17H,2-3,8-11H2,1H3/t13?,15-,16-/m0/s1
InChIKeyXIDDKBCCNOBOSW-FMYDAXTQSA-N
XLogP0.70
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine (CID 20897808) is (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine is Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC2CCCO2)cc1.
What is the InChIKey of (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The InChIKey is XIDDKBCCNOBOSW-FMYDAXTQSA-N. The full InChI is InChI=1S/C16H23NO5S2/c1-12-4-6-14(7-5-12)24(20,21)16-11-23(18,19)10-15(16)17-9-13-3-2-8-22-13/h4-7,13,15-17H,2-3,8-11H2,1H3/t13?,15-,16-/m0/s1.
What are the key properties of (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine has a molecular weight of 373.50 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 20897808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).