4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide

C17H22N2O2S — CID 98405958

IUPAC4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3C[C@@H]2[C@H]2CCC[C@H]32)cc1
InChIInChI=1S/C17H22N2O2S/c1-11-5-7-13(8-6-11)22(20,21)19-18-17-10-12-9-16(17)15-4-2-3-14(12)15/h5-8,12,14-16,19H,2-4,9-10H2,1H3/b18-17-/t12-,14+,15-,16+/m0/s1
InChIKeyBJHBZRDDQMLIRC-NNQFCDLZSA-N
MW318.44 g/mol
LogP3.09
Rot. Bonds3

About 4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide

4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide (PubChem CID 98405958) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide
PubChem CID98405958
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3C[C@@H]2[C@H]2CCC[C@H]32)cc1
InChIInChI=1S/C17H22N2O2S/c1-11-5-7-13(8-6-11)22(20,21)19-18-17-10-12-9-16(17)15-4-2-3-14(12)15/h5-8,12,14-16,19H,2-4,9-10H2,1H3/b18-17-/t12-,14+,15-,16+/m0/s1
InChIKeyBJHBZRDDQMLIRC-NNQFCDLZSA-N
XLogP3.09
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

N-[(E)-[(1R,7S)-2-bicyclo[5.1.0]octanylidene]amino]-4-methylbenzenesulfonamide
CID 6860198
4-methyl-N-[(Z)-[(1R,3R,6S,8S)-4-tricyclo[4.3.1.03,8]decanylidene]amino]benzenesulfonamide
CID 18389547
4-methyl-N-[(E)-[(1S,3R,6S,8S)-4-tricyclo[4.3.1.03,8]decanylidene]amino]benzenesulfonamide
CID 124772488
4-methylsulfonyl-N-(8-tricyclo[5.2.1.02,6]decanylideneamino)aniline
CID 91942338
N-[(E)-[(1R,2R,4S,5S)-6-tricyclo[3.2.1.02,4]octanylidene]amino]benzenesulfonamide
CID 124527575
N-[(E)-[(1R,2R,4R,5S)-6-tricyclo[3.2.1.02,4]octanylidene]amino]benzenesulfonamide
CID 99959368
N-[(Z)-[(3S,5S,8S,9S,10S,13R,14R)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide
CID 11886977
N-[(Z)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5465867
N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5468231
4-methyl-N-[[(1S,4R,6S,9R)-12-[(4-methylphenyl)sulfonylhydrazinylidene]-5-tetracyclo[7.2.1.04,11.06,10]dodecanylidene]amino]benzenesulfonamide
CID 125034492
N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide
CID 98513345
4-methyl-N-[(E)-3-tricyclo[3.3.1.02,8]non-6-enylideneamino]benzenesulfonamide
CID 13113777

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide (CID 98405958) is 4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3C[C@@H]2[C@H]2CCC[C@H]32)cc1.
What is the InChIKey of 4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide?
The InChIKey is BJHBZRDDQMLIRC-NNQFCDLZSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-11-5-7-13(8-6-11)22(20,21)19-18-17-10-12-9-16(17)15-4-2-3-14(12)15/h5-8,12,14-16,19H,2-4,9-10H2,1H3/b18-17-/t12-,14+,15-,16+/m0/s1.
What are the key properties of 4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide?
4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide has a molecular weight of 318.44 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide is sourced from PubChem (CID 98405958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).