4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide

C18H29NO3S2 — CID 11728401

IUPAC4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(C)(=O)[C@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C18H29NO3S2/c1-13(2)17-11-8-15(4)12-18(17)23(5,20)19-24(21,22)16-9-6-14(3)7-10-16/h6-7,9-10,13,15,17-18H,8,11-12H2,1-5H3/t15-,17+,18+,23?/m1/s1
InChIKeyPIWLWQNEQAZYHJ-UJNREOGLSA-N
MW371.57 g/mol
LogP4.24
Rot. Bonds4

About 4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide

4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide (PubChem CID 11728401) has the molecular formula C18H29NO3S2 and a molecular weight of 371.57 g/mol. Its IUPAC name is 4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide
PubChem CID11728401
Molecular FormulaC18H29NO3S2
Molecular Weight371.57 g/mol
Exact Mass371.16
IUPAC Name4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(C)(=O)[C@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C18H29NO3S2/c1-13(2)17-11-8-15(4)12-18(17)23(5,20)19-24(21,22)16-9-6-14(3)7-10-16/h6-7,9-10,13,15,17-18H,8,11-12H2,1-5H3/t15-,17+,18+,23?/m1/s1
InChIKeyPIWLWQNEQAZYHJ-UJNREOGLSA-N
XLogP4.24
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide (CID 11728401) is 4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(C)(=O)[C@H]2C[C@H](C)CC[C@H]2C(C)C)cc1.
What is the InChIKey of 4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide?
The InChIKey is PIWLWQNEQAZYHJ-UJNREOGLSA-N. The full InChI is InChI=1S/C18H29NO3S2/c1-13(2)17-11-8-15(4)12-18(17)23(5,20)19-24(21,22)16-9-6-14(3)7-10-16/h6-7,9-10,13,15,17-18H,8,11-12H2,1-5H3/t15-,17+,18+,23?/m1/s1.
What are the key properties of 4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide?
4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide has a molecular weight of 371.57 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 11728401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).