(4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide

C19H31N3O3S — CID 72874080

IUPAC(4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
SMILESCCc1ccccc1CN1CC[C@@]2(O)CCN(S(=O)(=O)N(C)C)C[C@H]2C1
InChIInChI=1S/C19H31N3O3S/c1-4-16-7-5-6-8-17(16)13-21-11-9-19(23)10-12-22(15-18(19)14-21)26(24,25)20(2)3/h5-8,18,23H,4,9-15H2,1-3H3/t18-,19-/m1/s1
InChIKeyWODUZYCJUSMBFQ-RTBURBONSA-N
MW381.54 g/mol
LogP1.31
Rot. Bonds5

About (4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide

(4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide (PubChem CID 72874080) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is (4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide.

Molecular Properties

Compound Name(4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
PubChem CID72874080
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Name(4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
SMILESCCc1ccccc1CN1CC[C@@]2(O)CCN(S(=O)(=O)N(C)C)C[C@H]2C1
InChIInChI=1S/C19H31N3O3S/c1-4-16-7-5-6-8-17(16)13-21-11-9-19(23)10-12-22(15-18(19)14-21)26(24,25)20(2)3/h5-8,18,23H,4,9-15H2,1-3H3/t18-,19-/m1/s1
InChIKeyWODUZYCJUSMBFQ-RTBURBONSA-N
XLogP1.31
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
The IUPAC name of (4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide (CID 72874080) is (4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide.
What is the SMILES notation for (4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
The canonical SMILES for (4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide is CCc1ccccc1CN1CC[C@@]2(O)CCN(S(=O)(=O)N(C)C)C[C@H]2C1.
What is the InChIKey of (4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
The InChIKey is WODUZYCJUSMBFQ-RTBURBONSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-4-16-7-5-6-8-17(16)13-21-11-9-19(23)10-12-22(15-18(19)14-21)26(24,25)20(2)3/h5-8,18,23H,4,9-15H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of (4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
(4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide has a molecular weight of 381.54 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide is sourced from PubChem (CID 72874080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).