(2R)-2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octane-6-sulfonamide

C15H22ClN3O3S — CID 155255838

IUPAC(2R)-2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octane-6-sulfonamide
SMILESCOc1ccc(Cl)cc1NC[C@@H]1CC12CCN(S(N)(=O)=O)CC2
InChIInChI=1S/C15H22ClN3O3S/c1-22-14-3-2-12(16)8-13(14)18-10-11-9-15(11)4-6-19(7-5-15)23(17,20)21/h2-3,8,11,18H,4-7,9-10H2,1H3,(H2,17,20,21)/t11-/m0/s1
InChIKeyBSRNVKLQQHLHLE-NSHDSACASA-N
MW359.88 g/mol
LogP2.07
Rot. Bonds5

About (2R)-2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octane-6-sulfonamide

(2R)-2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octane-6-sulfonamide (PubChem CID 155255838) has the molecular formula C15H22ClN3O3S and a molecular weight of 359.88 g/mol. Its IUPAC name is (2R)-2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octane-6-sulfonamide.

Molecular Properties

Compound Name(2R)-2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octane-6-sulfonamide
PubChem CID155255838
Molecular FormulaC15H22ClN3O3S
Molecular Weight359.88 g/mol
Exact Mass359.11
IUPAC Name(2R)-2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octane-6-sulfonamide
SMILESCOc1ccc(Cl)cc1NC[C@@H]1CC12CCN(S(N)(=O)=O)CC2
InChIInChI=1S/C15H22ClN3O3S/c1-22-14-3-2-12(16)8-13(14)18-10-11-9-15(11)4-6-19(7-5-15)23(17,20)21/h2-3,8,11,18H,4-7,9-10H2,1H3,(H2,17,20,21)/t11-/m0/s1
InChIKeyBSRNVKLQQHLHLE-NSHDSACASA-N
XLogP2.07
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octane-6-sulfonamide?
The IUPAC name of (2R)-2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octane-6-sulfonamide (CID 155255838) is (2R)-2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octane-6-sulfonamide.
What is the SMILES notation for (2R)-2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octane-6-sulfonamide?
The canonical SMILES for (2R)-2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octane-6-sulfonamide is COc1ccc(Cl)cc1NC[C@@H]1CC12CCN(S(N)(=O)=O)CC2.
What is the InChIKey of (2R)-2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octane-6-sulfonamide?
The InChIKey is BSRNVKLQQHLHLE-NSHDSACASA-N. The full InChI is InChI=1S/C15H22ClN3O3S/c1-22-14-3-2-12(16)8-13(14)18-10-11-9-15(11)4-6-19(7-5-15)23(17,20)21/h2-3,8,11,18H,4-7,9-10H2,1H3,(H2,17,20,21)/t11-/m0/s1.
What are the key properties of (2R)-2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octane-6-sulfonamide?
(2R)-2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octane-6-sulfonamide has a molecular weight of 359.88 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octane-6-sulfonamide is sourced from PubChem (CID 155255838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).