N-cyclopropyl-4-[[cyclopropyl-[2-(4-nitrophenyl)ethylsulfonyl]amino]methyl]benzamide

C22H25N3O5S — CID 75384695

IUPACN-cyclopropyl-4-[[cyclopropyl-[2-(4-nitrophenyl)ethylsulfonyl]amino]methyl]benzamide
SMILESO=C(NC1CC1)c1ccc(CN(C2CC2)S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H25N3O5S/c26-22(23-19-7-8-19)18-5-1-17(2-6-18)15-24(20-11-12-20)31(29,30)14-13-16-3-9-21(10-4-16)25(27)28/h1-6,9-10,19-20H,7-8,11-15H2,(H,23,26)
InChIKeyOZFCIDUXIGCZSO-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.02
Rot. Bonds10

About N-cyclopropyl-4-[[cyclopropyl-[2-(4-nitrophenyl)ethylsulfonyl]amino]methyl]benzamide

N-cyclopropyl-4-[[cyclopropyl-[2-(4-nitrophenyl)ethylsulfonyl]amino]methyl]benzamide (PubChem CID 75384695) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-cyclopropyl-4-[[cyclopropyl-[2-(4-nitrophenyl)ethylsulfonyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[cyclopropyl-[2-(4-nitrophenyl)ethylsulfonyl]amino]methyl]benzamide
PubChem CID75384695
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC NameN-cyclopropyl-4-[[cyclopropyl-[2-(4-nitrophenyl)ethylsulfonyl]amino]methyl]benzamide
SMILESO=C(NC1CC1)c1ccc(CN(C2CC2)S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H25N3O5S/c26-22(23-19-7-8-19)18-5-1-17(2-6-18)15-24(20-11-12-20)31(29,30)14-13-16-3-9-21(10-4-16)25(27)28/h1-6,9-10,19-20H,7-8,11-15H2,(H,23,26)
InChIKeyOZFCIDUXIGCZSO-UHFFFAOYSA-N
XLogP3.02
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.02
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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Related Compounds

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CID 34178930
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CID 24679131
N-cyclopropyl-4-[[furan-2-ylmethyl-[(4-nitrophenyl)methyl]amino]methyl]benzamide
CID 33216162
N-cyclododecyl-4-nitrobenzamide
CID 19168070
N-cyclopropyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
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N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-N-methyl-3-nitrobenzamide
CID 38393694
N-cyclopropyl-4-[[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)amino]methyl]benzamide
CID 24679174
N-cyclopropyl-4-[[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]methyl]benzamide
CID 33342098
N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885
4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 43065729
4-[[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 24679147
N-cyclopropyl-4-[[cyclopropyl(propanoyl)amino]methyl]benzamide
CID 33341018

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[cyclopropyl-[2-(4-nitrophenyl)ethylsulfonyl]amino]methyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[[cyclopropyl-[2-(4-nitrophenyl)ethylsulfonyl]amino]methyl]benzamide (CID 75384695) is N-cyclopropyl-4-[[cyclopropyl-[2-(4-nitrophenyl)ethylsulfonyl]amino]methyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[[cyclopropyl-[2-(4-nitrophenyl)ethylsulfonyl]amino]methyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[[cyclopropyl-[2-(4-nitrophenyl)ethylsulfonyl]amino]methyl]benzamide is O=C(NC1CC1)c1ccc(CN(C2CC2)S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-cyclopropyl-4-[[cyclopropyl-[2-(4-nitrophenyl)ethylsulfonyl]amino]methyl]benzamide?
The InChIKey is OZFCIDUXIGCZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c26-22(23-19-7-8-19)18-5-1-17(2-6-18)15-24(20-11-12-20)31(29,30)14-13-16-3-9-21(10-4-16)25(27)28/h1-6,9-10,19-20H,7-8,11-15H2,(H,23,26).
What are the key properties of N-cyclopropyl-4-[[cyclopropyl-[2-(4-nitrophenyl)ethylsulfonyl]amino]methyl]benzamide?
N-cyclopropyl-4-[[cyclopropyl-[2-(4-nitrophenyl)ethylsulfonyl]amino]methyl]benzamide has a molecular weight of 443.53 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[cyclopropyl-[2-(4-nitrophenyl)ethylsulfonyl]amino]methyl]benzamide is sourced from PubChem (CID 75384695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).