(NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide

C40H38N2O4S2 — CID 135069634

IUPAC(NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C\[C@]23c4ccc(C)cc4[C@@H]4CC[C@@]42[C@@]24CC[C@@H]2c2cc(C)ccc2C4=CN3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H38N2O4S2/c1-25-5-11-29(12-6-25)47(43,44)41-24-40-36-16-10-28(4)22-33(36)35-18-20-39(35,40)38-19-17-34(38)32-21-27(3)9-15-31(32)37(38)23-42(40)48(45,46)30-13-7-26(2)8-14-30/h5-16,21-24,34-35H,17-20H2,1-4H3/b41-24-/t34-,35+,38+,39+,40+/m1/s1
InChIKeyPOKJKFXAKAEHQW-HQCJIIRNSA-N
MW674.89 g/mol
LogP8.08
Rot. Bonds5

About (NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide

(NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide (PubChem CID 135069634) has the molecular formula C40H38N2O4S2 and a molecular weight of 674.89 g/mol. Its IUPAC name is (NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide
PubChem CID135069634
Molecular FormulaC40H38N2O4S2
Molecular Weight674.89 g/mol
Exact Mass674.23
IUPAC Name(NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C\[C@]23c4ccc(C)cc4[C@@H]4CC[C@@]42[C@@]24CC[C@@H]2c2cc(C)ccc2C4=CN3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H38N2O4S2/c1-25-5-11-29(12-6-25)47(43,44)41-24-40-36-16-10-28(4)22-33(36)35-18-20-39(35,40)38-19-17-34(38)32-21-27(3)9-15-31(32)37(38)23-42(40)48(45,46)30-13-7-26(2)8-14-30/h5-16,21-24,34-35H,17-20H2,1-4H3/b41-24-/t34-,35+,38+,39+,40+/m1/s1
InChIKeyPOKJKFXAKAEHQW-HQCJIIRNSA-N
XLogP8.08
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

(NZ)-N-[[(1S,2S,5S,12S,22R)-13-methylsulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6,8,10,14,16,18,20-heptaen-12-yl]methylidene]methanesulfonamide
CID 135069640
(NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide
CID 139045855
N-[[4-(2,4-difluorophenyl)thiophen-2-yl]methylidene]-4-methylbenzenesulfonamide
CID 170338972
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 125495258
(NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide
CID 12033708
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(2S,5S)-2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407869
(NZ)-N-(1,3-benzodioxol-5-ylmethylidene)-4-methylbenzenesulfonamide
CID 134998059
4-methyl-N-[(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide
CID 86015739
(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one
CID 101404102
(3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 122379866

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide (CID 135069634) is (NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C\[C@]23c4ccc(C)cc4[C@@H]4CC[C@@]42[C@@]24CC[C@@H]2c2cc(C)ccc2C4=CN3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide?
The InChIKey is POKJKFXAKAEHQW-HQCJIIRNSA-N. The full InChI is InChI=1S/C40H38N2O4S2/c1-25-5-11-29(12-6-25)47(43,44)41-24-40-36-16-10-28(4)22-33(36)35-18-20-39(35,40)38-19-17-34(38)32-21-27(3)9-15-31(32)37(38)23-42(40)48(45,46)30-13-7-26(2)8-14-30/h5-16,21-24,34-35H,17-20H2,1-4H3/b41-24-/t34-,35+,38+,39+,40+/m1/s1.
What are the key properties of (NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide?
(NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide has a molecular weight of 674.89 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135069634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).