(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine

C21H31NO4S2 — CID 39774882

IUPAC(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine
SMILESO=S1(=O)C[C@H](NC2CCCCCC2)[C@@H](S(=O)(=O)c2ccc3c(c2)CCCC3)C1
InChIInChI=1S/C21H31NO4S2/c23-27(24)14-20(22-18-9-3-1-2-4-10-18)21(15-27)28(25,26)19-12-11-16-7-5-6-8-17(16)13-19/h11-13,18,20-22H,1-10,14-15H2/t20-,21-/m0/s1
InChIKeyAUYDQKUYOHVSQJ-SFTDATJTSA-N
MW425.62 g/mol
LogP2.82
Rot. Bonds4

About (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine

(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine (PubChem CID 39774882) has the molecular formula C21H31NO4S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine
PubChem CID39774882
Molecular FormulaC21H31NO4S2
Molecular Weight425.62 g/mol
Exact Mass425.17
IUPAC Name(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine
SMILESO=S1(=O)C[C@H](NC2CCCCCC2)[C@@H](S(=O)(=O)c2ccc3c(c2)CCCC3)C1
InChIInChI=1S/C21H31NO4S2/c23-27(24)14-20(22-18-9-3-1-2-4-10-18)21(15-27)28(25,26)19-12-11-16-7-5-6-8-17(16)13-19/h11-13,18,20-22H,1-10,14-15H2/t20-,21-/m0/s1
InChIKeyAUYDQKUYOHVSQJ-SFTDATJTSA-N
XLogP2.82
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[(3S,4R)-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-yl]amino]piperidine-1-carboxylate
CID 39774866
(3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124655054
(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-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine
CID 39774538
(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine
CID 39775265
(3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine
CID 39774805
(3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide
CID 39774774
(3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775030
5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,2-dimethylcyclopentan-1-amine
CID 79862911
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 94008867
N-(2-hydroxycyclohexyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 62359610

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine?
The IUPAC name of (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine (CID 39774882) is (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine?
The canonical SMILES for (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine is O=S1(=O)C[C@H](NC2CCCCCC2)[C@@H](S(=O)(=O)c2ccc3c(c2)CCCC3)C1.
What is the InChIKey of (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine?
The InChIKey is AUYDQKUYOHVSQJ-SFTDATJTSA-N. The full InChI is InChI=1S/C21H31NO4S2/c23-27(24)14-20(22-18-9-3-1-2-4-10-18)21(15-27)28(25,26)19-12-11-16-7-5-6-8-17(16)13-19/h11-13,18,20-22H,1-10,14-15H2/t20-,21-/m0/s1.
What are the key properties of (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine?
(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine has a molecular weight of 425.62 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine is sourced from PubChem (CID 39774882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).