N-[(1S,3R,5Z)-3-hydroxy-5-[(2E)-2-[(2S,5R)-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylcyclononylidene]ethylidene]cyclohexyl]-4-methylbenzenesulfonamide

C33H53NO4S — CID 170230104

IUPACN-[(1S,3R,5Z)-3-hydroxy-5-[(2E)-2-[(2S,5R)-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylcyclononylidene]ethylidene]cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C/C(=C/C=C3\CCCC[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]3C)C[C@@H](O)C2)cc1
InChIInChI=1S/C33H53NO4S/c1-24-12-18-32(19-13-24)39(37,38)34-30-21-27(22-31(35)23-30)15-17-29-11-7-6-10-28(16-14-26(29)3)25(2)9-8-20-33(4,5)36/h12-13,15,17-19,25-26,28,30-31,34-36H,6-11,14,16,20-23H2,1-5H3/b27-15-,29-17+/t25-,26+,28-,30+,31-/m1/s1
InChIKeyYWZBNPFUOOFMAO-HRFFNLSDSA-N
MW559.86 g/mol
LogP7.22
Rot. Bonds9

About N-[(1S,3R,5Z)-3-hydroxy-5-[(2E)-2-[(2S,5R)-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylcyclononylidene]ethylidene]cyclohexyl]-4-methylbenzenesulfonamide

N-[(1S,3R,5Z)-3-hydroxy-5-[(2E)-2-[(2S,5R)-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylcyclononylidene]ethylidene]cyclohexyl]-4-methylbenzenesulfonamide (PubChem CID 170230104) has the molecular formula C33H53NO4S and a molecular weight of 559.86 g/mol. Its IUPAC name is N-[(1S,3R,5Z)-3-hydroxy-5-[(2E)-2-[(2S,5R)-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylcyclononylidene]ethylidene]cyclohexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,3R,5Z)-3-hydroxy-5-[(2E)-2-[(2S,5R)-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylcyclononylidene]ethylidene]cyclohexyl]-4-methylbenzenesulfonamide
PubChem CID170230104
Molecular FormulaC33H53NO4S
Molecular Weight559.86 g/mol
Exact Mass559.37
IUPAC NameN-[(1S,3R,5Z)-3-hydroxy-5-[(2E)-2-[(2S,5R)-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylcyclononylidene]ethylidene]cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C/C(=C/C=C3\CCCC[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]3C)C[C@@H](O)C2)cc1
InChIInChI=1S/C33H53NO4S/c1-24-12-18-32(19-13-24)39(37,38)34-30-21-27(22-31(35)23-30)15-17-29-11-7-6-10-28(16-14-26(29)3)25(2)9-8-20-33(4,5)36/h12-13,15,17-19,25-26,28,30-31,34-36H,6-11,14,16,20-23H2,1-5H3/b27-15-,29-17+/t25-,26+,28-,30+,31-/m1/s1
InChIKeyYWZBNPFUOOFMAO-HRFFNLSDSA-N
XLogP7.22
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.86
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3E,5R)-3-[(2E)-2-[(1R,3aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylcyclohexyl]-4-methylbenzenesulfonamide
CID 163890186
2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione
CID 140910232
trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 158349685
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide
CID 110125809
N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]benzenesulfonamide
CID 46907281
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6S)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 15482138
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol
CID 10717713
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
4-methyl-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
CID 25023387
(6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one
CID 143026058
trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-(4-hydroxybutoxy)cyclohexan-1-ol
CID 73294107

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,5Z)-3-hydroxy-5-[(2E)-2-[(2S,5R)-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylcyclononylidene]ethylidene]cyclohexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,3R,5Z)-3-hydroxy-5-[(2E)-2-[(2S,5R)-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylcyclononylidene]ethylidene]cyclohexyl]-4-methylbenzenesulfonamide (CID 170230104) is N-[(1S,3R,5Z)-3-hydroxy-5-[(2E)-2-[(2S,5R)-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylcyclononylidene]ethylidene]cyclohexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,3R,5Z)-3-hydroxy-5-[(2E)-2-[(2S,5R)-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylcyclononylidene]ethylidene]cyclohexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,3R,5Z)-3-hydroxy-5-[(2E)-2-[(2S,5R)-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylcyclononylidene]ethylidene]cyclohexyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2C/C(=C/C=C3\CCCC[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]3C)C[C@@H](O)C2)cc1.
What is the InChIKey of N-[(1S,3R,5Z)-3-hydroxy-5-[(2E)-2-[(2S,5R)-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylcyclononylidene]ethylidene]cyclohexyl]-4-methylbenzenesulfonamide?
The InChIKey is YWZBNPFUOOFMAO-HRFFNLSDSA-N. The full InChI is InChI=1S/C33H53NO4S/c1-24-12-18-32(19-13-24)39(37,38)34-30-21-27(22-31(35)23-30)15-17-29-11-7-6-10-28(16-14-26(29)3)25(2)9-8-20-33(4,5)36/h12-13,15,17-19,25-26,28,30-31,34-36H,6-11,14,16,20-23H2,1-5H3/b27-15-,29-17+/t25-,26+,28-,30+,31-/m1/s1.
What are the key properties of N-[(1S,3R,5Z)-3-hydroxy-5-[(2E)-2-[(2S,5R)-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylcyclononylidene]ethylidene]cyclohexyl]-4-methylbenzenesulfonamide?
N-[(1S,3R,5Z)-3-hydroxy-5-[(2E)-2-[(2S,5R)-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylcyclononylidene]ethylidene]cyclohexyl]-4-methylbenzenesulfonamide has a molecular weight of 559.86 g/mol, XLogP of 7.22, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,5Z)-3-hydroxy-5-[(2E)-2-[(2S,5R)-5-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methylcyclononylidene]ethylidene]cyclohexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 170230104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).