(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

C26H26N2O4S2 — CID 135069640

IUPAC(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
SMILESCS(=O)(=O)/N=C\[C@]12c3ccccc3[C@@H]3CC[C@@]31[C@@]13CC[C@@H]1c1ccccc1C3=CN2S(C)(=O)=O
InChIInChI=1S/C26H26N2O4S2/c1-33(29,30)27-16-26-22-10-6-5-9-19(22)21-12-14-25(21,26)24-13-11-20(24)17-7-3-4-8-18(17)23(24)15-28(26)34(2,31)32/h3-10,15-16,20-21H,11-14H2,1-2H3/b27-16-/t20-,21+,24+,25+,26+/m1/s1
InChIKeyORHRPHGKYDTDEF-NYBJWNEXSA-N
MW494.64 g/mol
LogP3.98
Rot. Bonds3

About (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

(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 (PubChem CID 135069640) has the molecular formula C26H26N2O4S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135069640
Molecular FormulaC26H26N2O4S2
Molecular Weight494.64 g/mol
Exact Mass494.13
IUPAC Name(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
SMILESCS(=O)(=O)/N=C\[C@]12c3ccccc3[C@@H]3CC[C@@]31[C@@]13CC[C@@H]1c1ccccc1C3=CN2S(C)(=O)=O
InChIInChI=1S/C26H26N2O4S2/c1-33(29,30)27-16-26-22-10-6-5-9-19(22)21-12-14-25(21,26)24-13-11-20(24)17-7-3-4-8-18(17)23(24)15-28(26)34(2,31)32/h3-10,15-16,20-21H,11-14H2,1-2H3/b27-16-/t20-,21+,24+,25+,26+/m1/s1
InChIKeyORHRPHGKYDTDEF-NYBJWNEXSA-N
XLogP3.98
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.98
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)-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 with MolForge

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Related Compounds

(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
1-methyl-1'-methylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]
CID 134073260
1-(2-fluorophenyl)-N-(1-methylsulfonylpiperidin-3-yl)cyclopentane-1-carboxamide
CID 47908630
(2R)-2-(2-fluorophenyl)-1-methylsulfonylpyrrolidine
CID 51694778
N-[[1-[2-[2-(2,6-difluorophenyl)phenyl]-1-methylcyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide
CID 176849170
3-fluoro-3-methyl-2H-inden-1-one
CID 122380797
N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanesulfonamide
CID 4650012
N-(2,3-dichloro-4-oxonaphthalen-1-ylidene)methanesulfonamide
CID 5119668
1'-methylsulfonylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 155649406
N-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 101367690
[1-(2-fluorophenyl)cyclopentyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 146121846
(1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one
CID 125489294

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(=O)(=O)/N=C\[C@]12c3ccccc3[C@@H]3CC[C@@]31[C@@]13CC[C@@H]1c1ccccc1C3=CN2S(C)(=O)=O.
What is the InChIKey of (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?
The InChIKey is ORHRPHGKYDTDEF-NYBJWNEXSA-N. The full InChI is InChI=1S/C26H26N2O4S2/c1-33(29,30)27-16-26-22-10-6-5-9-19(22)21-12-14-25(21,26)24-13-11-20(24)17-7-3-4-8-18(17)23(24)15-28(26)34(2,31)32/h3-10,15-16,20-21H,11-14H2,1-2H3/b27-16-/t20-,21+,24+,25+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.64 g/mol, XLogP of 3.98, 3 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)-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 is sourced from PubChem (CID 135069640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).