N-cycloheptyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide

C16H23N3O5S — CID 1322701

IUPACN-cycloheptyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NC1CCCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O5S/c1-25(23,24)18(14-9-6-10-15(11-14)19(21)22)12-16(20)17-13-7-4-2-3-5-8-13/h6,9-11,13H,2-5,7-8,12H2,1H3,(H,17,20)
InChIKeyUOBZSVLNMSDOGD-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.20
Rot. Bonds6

About N-cycloheptyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide

N-cycloheptyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide (PubChem CID 1322701) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is N-cycloheptyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide
PubChem CID1322701
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC NameN-cycloheptyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NC1CCCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O5S/c1-25(23,24)18(14-9-6-10-15(11-14)19(21)22)12-16(20)17-13-7-4-2-3-5-8-13/h6,9-11,13H,2-5,7-8,12H2,1H3,(H,17,20)
InChIKeyUOBZSVLNMSDOGD-UHFFFAOYSA-N
XLogP2.20
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The IUPAC name of N-cycloheptyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide (CID 1322701) is N-cycloheptyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide.
What is the SMILES notation for N-cycloheptyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The canonical SMILES for N-cycloheptyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide is CS(=O)(=O)N(CC(=O)NC1CCCCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-cycloheptyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The InChIKey is UOBZSVLNMSDOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-25(23,24)18(14-9-6-10-15(11-14)19(21)22)12-16(20)17-13-7-4-2-3-5-8-13/h6,9-11,13H,2-5,7-8,12H2,1H3,(H,17,20).
What are the key properties of N-cycloheptyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
N-cycloheptyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide has a molecular weight of 369.44 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide is sourced from PubChem (CID 1322701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).