N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide

C18H26N2O3S — CID 11013551

IUPACN-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCCCC[C@@H]3CC[C@H](O)[C@@H]23)cc1
InChIInChI=1S/C18H26N2O3S/c1-13-7-10-15(11-8-13)24(22,23)20-19-16-6-4-2-3-5-14-9-12-17(21)18(14)16/h7-8,10-11,14,17-18,20-21H,2-6,9,12H2,1H3/b19-16+/t14-,17+,18-/m1/s1
InChIKeyPTLDFNPNZOYPFM-TUWDOJPGSA-N
MW350.48 g/mol
LogP2.98
Rot. Bonds3

About N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 11013551) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide
PubChem CID11013551
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC NameN-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCCCC[C@@H]3CC[C@H](O)[C@@H]23)cc1
InChIInChI=1S/C18H26N2O3S/c1-13-7-10-15(11-8-13)24(22,23)20-19-16-6-4-2-3-5-14-9-12-17(21)18(14)16/h7-8,10-11,14,17-18,20-21H,2-6,9,12H2,1H3/b19-16+/t14-,17+,18-/m1/s1
InChIKeyPTLDFNPNZOYPFM-TUWDOJPGSA-N
XLogP2.98
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.98
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'}

Analyze N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(E)-[(1R,7S)-2-bicyclo[5.1.0]octanylidene]amino]-4-methylbenzenesulfonamide
CID 6860198
N-[(E)-[2-[(dimethylamino)methyl]cyclododecylidene]amino]-4-methylbenzenesulfonamide
CID 5465869
N-[(E)-[(2R,3S)-2-ethyl-3-hydroxycyclohexylidene]amino]-4-methylbenzenesulfonamide
CID 91885680
N-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide
CID 7195676
N-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide
CID 139095698
N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide
CID 98513345
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
4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide
CID 98405958
(NZ)-N-[(2S)-2-(4-methylphenyl)sulfonylcyclooctylidene]hydroxylamine
CID 40572407
N-[(2,9-dioxo-3,3a,5,6,7,8,11,11a-octahydrofuro[2,3-c]oxecin-4-ylidene)amino]-4-methylbenzenesulfonamide
CID 146019904
4-methyl-N-[(E)-(3-methylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide
CID 6162685
N-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide
CID 91885654

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide (CID 11013551) is N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2\CCCCC[C@@H]3CC[C@H](O)[C@@H]23)cc1.
What is the InChIKey of N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is PTLDFNPNZOYPFM-TUWDOJPGSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-13-7-10-15(11-8-13)24(22,23)20-19-16-6-4-2-3-5-14-9-12-17(21)18(14)16/h7-8,10-11,14,17-18,20-21H,2-6,9,12H2,1H3/b19-16+/t14-,17+,18-/m1/s1.
What are the key properties of N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 350.48 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11013551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).