N-[(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide

C22H34N2O3S — CID 110209532

IUPACN-[(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=C2C(C)CCC3(O)C(C)CCC(C(C)C)C23)cc1
InChIInChI=1S/C22H34N2O3S/c1-14(2)19-11-8-17(5)22(25)13-12-16(4)21(20(19)22)23-24-28(26,27)18-9-6-15(3)7-10-18/h6-7,9-10,14,16-17,19-20,24-25H,8,11-13H2,1-5H3
InChIKeyVUGGHMZYUWKQCY-UHFFFAOYSA-N
MW406.59 g/mol
LogP4.11
Rot. Bonds4

About N-[(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide

N-[(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide (PubChem CID 110209532) has the molecular formula C22H34N2O3S and a molecular weight of 406.59 g/mol. Its IUPAC name is N-[(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide
PubChem CID110209532
Molecular FormulaC22H34N2O3S
Molecular Weight406.59 g/mol
Exact Mass406.23
IUPAC NameN-[(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=C2C(C)CCC3(O)C(C)CCC(C(C)C)C23)cc1
InChIInChI=1S/C22H34N2O3S/c1-14(2)19-11-8-17(5)22(25)13-12-16(4)21(20(19)22)23-24-28(26,27)18-9-6-15(3)7-10-18/h6-7,9-10,14,16-17,19-20,24-25H,8,11-13H2,1-5H3
InChIKeyVUGGHMZYUWKQCY-UHFFFAOYSA-N
XLogP4.11
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide (CID 110209532) is N-[(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NN=C2C(C)CCC3(O)C(C)CCC(C(C)C)C23)cc1.
What is the InChIKey of N-[(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide?
The InChIKey is VUGGHMZYUWKQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3S/c1-14(2)19-11-8-17(5)22(25)13-12-16(4)21(20(19)22)23-24-28(26,27)18-9-6-15(3)7-10-18/h6-7,9-10,14,16-17,19-20,24-25H,8,11-13H2,1-5H3.
What are the key properties of N-[(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide?
N-[(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide has a molecular weight of 406.59 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 110209532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).