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

C22H27NO4S2 — CID 39774805

IUPAC(3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine
SMILESCc1cccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C22H27NO4S2/c1-16-5-4-6-17(11-16)13-23-21-14-28(24,25)15-22(21)29(26,27)20-10-9-18-7-2-3-8-19(18)12-20/h4-6,9-12,21-23H,2-3,7-8,13-15H2,1H3/t21-,22-/m0/s1
InChIKeyAGQHBQJYCALLCI-VXKWHMMOSA-N
MW433.60 g/mol
LogP2.60
Rot. Bonds5

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

(3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine (PubChem CID 39774805) has the molecular formula C22H27NO4S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine
PubChem CID39774805
Molecular FormulaC22H27NO4S2
Molecular Weight433.60 g/mol
Exact Mass433.14
IUPAC Name(3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine
SMILESCc1cccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C22H27NO4S2/c1-16-5-4-6-17(11-16)13-23-21-14-28(24,25)15-22(21)29(26,27)20-10-9-18-7-2-3-8-19(18)12-20/h4-6,9-12,21-23H,2-3,7-8,13-15H2,1H3/t21-,22-/m0/s1
InChIKeyAGQHBQJYCALLCI-VXKWHMMOSA-N
XLogP2.60
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine?
The IUPAC name of (3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine (CID 39774805) is (3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine?
The canonical SMILES for (3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine is Cc1cccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc3c(c2)CCCC3)c1.
What is the InChIKey of (3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine?
The InChIKey is AGQHBQJYCALLCI-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H27NO4S2/c1-16-5-4-6-17(11-16)13-23-21-14-28(24,25)15-22(21)29(26,27)20-10-9-18-7-2-3-8-19(18)12-20/h4-6,9-12,21-23H,2-3,7-8,13-15H2,1H3/t21-,22-/m0/s1.
What are the key properties of (3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine?
(3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine has a molecular weight of 433.60 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(3-methylphenyl)methyl]-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine is sourced from PubChem (CID 39774805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).