N-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide

C19H29N3O7S — CID 30247882

IUPACN-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCOC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C19H29N3O7S/c1-28-18-10-9-15(22(24)25)13-17(18)21(30(2,26)27)14-19(23)20-11-6-12-29-16-7-4-3-5-8-16/h9-10,13,16H,3-8,11-12,14H2,1-2H3,(H,20,23)
InChIKeyTUXWLGQVWOCDCV-UHFFFAOYSA-N
MW443.52 g/mol
LogP2.22
Rot. Bonds11

About N-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide

N-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide (PubChem CID 30247882) has the molecular formula C19H29N3O7S and a molecular weight of 443.52 g/mol. Its IUPAC name is N-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
PubChem CID30247882
Molecular FormulaC19H29N3O7S
Molecular Weight443.52 g/mol
Exact Mass443.17
IUPAC NameN-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCOC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C19H29N3O7S/c1-28-18-10-9-15(22(24)25)13-17(18)21(30(2,26)27)14-19(23)20-11-6-12-29-16-7-4-3-5-8-16/h9-10,13,16H,3-8,11-12,14H2,1-2H3,(H,20,23)
InChIKeyTUXWLGQVWOCDCV-UHFFFAOYSA-N
XLogP2.22
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(3-cyclohexyloxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30254610
N-(3-cyclohexyloxypropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 43898282
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30247726
N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280945
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2968893
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 5000921
N-(3-cyclohexyloxypropyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 30219122
N-(3-cyclohexyloxypropyl)-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 30224429
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyclopentyloxypropyl)acetamide
CID 30222862
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30247873
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30247845
N-(3-cyclopentyloxypropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 30217888

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The IUPAC name of N-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide (CID 30247882) is N-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide.
What is the SMILES notation for N-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The canonical SMILES for N-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCOC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of N-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The InChIKey is TUXWLGQVWOCDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O7S/c1-28-18-10-9-15(22(24)25)13-17(18)21(30(2,26)27)14-19(23)20-11-6-12-29-16-7-4-3-5-8-16/h9-10,13,16H,3-8,11-12,14H2,1-2H3,(H,20,23).
What are the key properties of N-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
N-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide has a molecular weight of 443.52 g/mol, XLogP of 2.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide is sourced from PubChem (CID 30247882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).