(3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine

C17H27NO4S2 — CID 39774522

IUPAC(3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine
SMILESCCCCN(C)[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C17H27NO4S2/c1-4-6-11-18(3)16-12-23(19,20)13-17(16)24(21,22)15-9-7-14(5-2)8-10-15/h7-10,16-17H,4-6,11-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyHJMFLWZJPOGBPA-IRXDYDNUSA-N
MW373.54 g/mol
LogP1.92
Rot. Bonds7

About (3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 39774522) has the molecular formula C17H27NO4S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is (3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID39774522
Molecular FormulaC17H27NO4S2
Molecular Weight373.54 g/mol
Exact Mass373.14
IUPAC Name(3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine
SMILESCCCCN(C)[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C17H27NO4S2/c1-4-6-11-18(3)16-12-23(19,20)13-17(16)24(21,22)15-9-7-14(5-2)8-10-15/h7-10,16-17H,4-6,11-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyHJMFLWZJPOGBPA-IRXDYDNUSA-N
XLogP1.92
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine (CID 39774522) is (3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine is CCCCN(C)[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(CC)cc1.
What is the InChIKey of (3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is HJMFLWZJPOGBPA-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H27NO4S2/c1-4-6-11-18(3)16-12-23(19,20)13-17(16)24(21,22)15-9-7-14(5-2)8-10-15/h7-10,16-17H,4-6,11-13H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 373.54 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 39774522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).