N-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide

C19H26N2O2S — CID 35580422

IUPACN-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=N/[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H26N2O2S/c1-13-3-5-18(6-4-13)24(22,23)21-20-14(2)19-10-15-7-16(11-19)9-17(8-15)12-19/h3-6,14-17H,7-12H2,1-2H3/b21-20+/t14-,15?,16?,17?,19?/m0/s1
InChIKeyFUVWZWSNKKDFFV-QAQWQDCFSA-N
MW346.50 g/mol
LogP4.74
Rot. Bonds4

About N-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide

N-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide (PubChem CID 35580422) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide
PubChem CID35580422
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=N/[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H26N2O2S/c1-13-3-5-18(6-4-13)24(22,23)21-20-14(2)19-10-15-7-16(11-19)9-17(8-15)12-19/h3-6,14-17H,7-12H2,1-2H3/b21-20+/t14-,15?,16?,17?,19?/m0/s1
InChIKeyFUVWZWSNKKDFFV-QAQWQDCFSA-N
XLogP4.74
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 7312748
methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 3937055
adamantan-1-amine;4-methylbenzenesulfonamide
CID 22906575
(NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide
CID 12033708
N-(4-methylphenyl)sulfonyladamantane-1-carboxamide
CID 159904270
N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide
CID 22204446
4-methyl-N-[(2S)-4-phenylbutan-2-yl]iminobenzenesulfonamide
CID 10935998
N-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 561246
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 7405594
1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate
CID 153327207
N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide
CID 19681573

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide (CID 35580422) is N-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=N/[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide?
The InChIKey is FUVWZWSNKKDFFV-QAQWQDCFSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-13-3-5-18(6-4-13)24(22,23)21-20-14(2)19-10-15-7-16(11-19)9-17(8-15)12-19/h3-6,14-17H,7-12H2,1-2H3/b21-20+/t14-,15?,16?,17?,19?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide?
N-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide has a molecular weight of 346.50 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide is sourced from PubChem (CID 35580422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).