(NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide

C18H23NO2S — CID 12033708

IUPAC(NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C/C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C18H23NO2S/c1-12-2-4-17(5-3-12)22(20,21)19-11-18-15-7-13-6-14(9-15)10-16(18)8-13/h2-5,11,13-16,18H,6-10H2,1H3/b19-11+
InChIKeyDSUAZFZNFIFYNV-YBFXNURJSA-N
MW317.45 g/mol
LogP3.83
Rot. Bonds3

About (NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide

(NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide (PubChem CID 12033708) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is (NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide
PubChem CID12033708
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name(NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C/C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C18H23NO2S/c1-12-2-4-17(5-3-12)22(20,21)19-11-18-15-7-13-6-14(9-15)10-16(18)8-13/h2-5,11,13-16,18H,6-10H2,1H3/b19-11+
InChIKeyDSUAZFZNFIFYNV-YBFXNURJSA-N
XLogP3.83
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[(E)-but-2-enylidene]-4-methylbenzenesulfonamide
CID 177419048
N-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide
CID 35580422
1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 22202118
(NE)-N-(2-ethoxypropylidene)-4-methylbenzenesulfonamide
CID 23599394
N-ethyl-N-methyl-N'-(4-methylphenyl)sulfonylmethanimidamide
CID 146170089
(NE)-N-[2-(2-adamantyl)-3-[tert-butyl(diphenyl)silyl]-1,2-dideuteriopropylidene]-4-methylbenzenesulfonamide
CID 71764726
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
4-methyl-N-[(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide
CID 86015739
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-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
CID 720211
(NZ)-4-methyl-N-pentylidenebenzenesulfonamide
CID 134996221

Frequently Asked Questions

What is the IUPAC name of (NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide (CID 12033708) is (NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C/C2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of (NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide?
The InChIKey is DSUAZFZNFIFYNV-YBFXNURJSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-12-2-4-17(5-3-12)22(20,21)19-11-18-15-7-13-6-14(9-15)10-16(18)8-13/h2-5,11,13-16,18H,6-10H2,1H3/b19-11+.
What are the key properties of (NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide?
(NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide has a molecular weight of 317.45 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 12033708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).