N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide

C22H25N3O5S — CID 55774121

IUPACN-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1)C1CC1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O5S/c26-22(20-15-21(20)25(27)28)23-18-6-8-19(9-7-18)31(29,30)24-12-10-17(11-13-24)14-16-4-2-1-3-5-16/h1-9,17,20-21H,10-15H2,(H,23,26)
InChIKeyCBZPIVITGRTHEW-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.93
Rot. Bonds7

About N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide

N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide (PubChem CID 55774121) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide
PubChem CID55774121
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC NameN-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1)C1CC1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O5S/c26-22(20-15-21(20)25(27)28)23-18-6-8-19(9-7-18)31(29,30)24-12-10-17(11-13-24)14-16-4-2-1-3-5-16/h1-9,17,20-21H,10-15H2,(H,23,26)
InChIKeyCBZPIVITGRTHEW-UHFFFAOYSA-N
XLogP2.93
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.93
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

N-[(2S)-1-[4-(4-benzylpiperidin-1-yl)sulfonylanilino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 26007431
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N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 55875990
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 26906391
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 45353571
4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline
CID 110826779
2-[4-(4-benzylpiperidin-1-yl)sulfonylanilino]-1-(4-chlorophenyl)ethanone
CID 110825251
3-(4-benzylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 3436224
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
2-(4-benzylpiperidine-1-carbonyl)-N-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 109140259
4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline
CID 110826840
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide
CID 18861350

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide (CID 55774121) is N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1)C1CC1[N+](=O)[O-].
What is the InChIKey of N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide?
The InChIKey is CBZPIVITGRTHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c26-22(20-15-21(20)25(27)28)23-18-6-8-19(9-7-18)31(29,30)24-12-10-17(11-13-24)14-16-4-2-1-3-5-16/h1-9,17,20-21H,10-15H2,(H,23,26).
What are the key properties of N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide?
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 55774121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).