(3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

C18H27NO4S2 — CID 124655054

IUPAC(3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NC2CCCCCC2)cc1
InChIInChI=1S/C18H27NO4S2/c1-14-8-10-16(11-9-14)25(22,23)18-13-24(20,21)12-17(18)19-15-6-4-2-3-5-7-15/h8-11,15,17-19H,2-7,12-13H2,1H3/t17-,18-/m1/s1
InChIKeyCZVKXKAIRGLZMC-QZTJIDSGSA-N
MW385.55 g/mol
LogP2.25
Rot. Bonds4

About (3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 124655054) has the molecular formula C18H27NO4S2 and a molecular weight of 385.55 g/mol. Its IUPAC name is (3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID124655054
Molecular FormulaC18H27NO4S2
Molecular Weight385.55 g/mol
Exact Mass385.14
IUPAC Name(3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NC2CCCCCC2)cc1
InChIInChI=1S/C18H27NO4S2/c1-14-8-10-16(11-9-14)25(22,23)18-13-24(20,21)12-17(18)19-15-6-4-2-3-5-7-15/h8-11,15,17-19H,2-7,12-13H2,1H3/t17-,18-/m1/s1
InChIKeyCZVKXKAIRGLZMC-QZTJIDSGSA-N
XLogP2.25
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine
CID 39774538
(3S,4R)-4-(4-chlorophenyl)sulfonyl-N-cyclopentyl-1,1-dioxothiolan-3-amine
CID 20898028
(3S,4R)-N-cyclopentyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897862
(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine
CID 39775265
(3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124655508
(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine
CID 39774882
(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124644041
(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
CID 20897793
(3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775030
(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124644055
methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
CID 21006025
(3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006056

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 124655054) is (3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is Cc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NC2CCCCCC2)cc1.
What is the InChIKey of (3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is CZVKXKAIRGLZMC-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H27NO4S2/c1-14-8-10-16(11-9-14)25(22,23)18-13-24(20,21)12-17(18)19-15-6-4-2-3-5-7-15/h8-11,15,17-19H,2-7,12-13H2,1H3/t17-,18-/m1/s1.
What are the key properties of (3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 385.55 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 124655054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).