N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenyladamantane-1-carboxamide

C26H31N3O5S — CID 51110568

IUPACN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenyladamantane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C26H31N3O5S/c1-35(33,34)21-7-8-22(23(12-21)29(31)32)27-9-10-28-24(30)26-15-18-11-19(16-26)14-25(13-18,17-26)20-5-3-2-4-6-20/h2-8,12,18-19,27H,9-11,13-17H2,1H3,(H,28,30)
InChIKeyDRHMKEVFBQDDJD-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.06
Rot. Bonds8

About N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenyladamantane-1-carboxamide

N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenyladamantane-1-carboxamide (PubChem CID 51110568) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenyladamantane-1-carboxamide
PubChem CID51110568
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC NameN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenyladamantane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C26H31N3O5S/c1-35(33,34)21-7-8-22(23(12-21)29(31)32)27-9-10-28-24(30)26-15-18-11-19(16-26)14-25(13-18,17-26)20-5-3-2-4-6-20/h2-8,12,18-19,27H,9-11,13-17H2,1H3,(H,28,30)
InChIKeyDRHMKEVFBQDDJD-UHFFFAOYSA-N
XLogP4.06
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
CID 7410311
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
CID 55871955
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
CID 41283983
N',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111153548
(5R,7R)-3-phenyl-N-prop-2-enyladamantane-1-carboxamide
CID 98185678
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
(4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide
CID 55941675
(5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide
CID 46201205
(5S,7R)-3-phenyl-N-(2-pyridin-2-ylethyl)adamantane-1-carboxamide
CID 39898183
3-phenyl-N-(2-pyridin-2-ylethyl)adamantane-1-carboxamide
CID 51109928

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenyladamantane-1-carboxamide?
The IUPAC name of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenyladamantane-1-carboxamide (CID 51110568) is N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenyladamantane-1-carboxamide.
What is the SMILES notation for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenyladamantane-1-carboxamide?
The canonical SMILES for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenyladamantane-1-carboxamide is CS(=O)(=O)c1ccc(NCCNC(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenyladamantane-1-carboxamide?
The InChIKey is DRHMKEVFBQDDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-35(33,34)21-7-8-22(23(12-21)29(31)32)27-9-10-28-24(30)26-15-18-11-19(16-26)14-25(13-18,17-26)20-5-3-2-4-6-20/h2-8,12,18-19,27H,9-11,13-17H2,1H3,(H,28,30).
What are the key properties of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenyladamantane-1-carboxamide?
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenyladamantane-1-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenyladamantane-1-carboxamide is sourced from PubChem (CID 51110568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).