1-(4-methylphenyl)sulfonyl-N-(5-nitro-2-pyridinyl)cyclopropane-1-carboxamide

C16H15N3O5S — CID 4640475

IUPAC1-(4-methylphenyl)sulfonyl-N-(5-nitro-2-pyridinyl)cyclopropane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc([N+](=O)[O-])cn3)CC2)cc1
InChIInChI=1S/C16H15N3O5S/c1-11-2-5-13(6-3-11)25(23,24)16(8-9-16)15(20)18-14-7-4-12(10-17-14)19(21)22/h2-7,10H,8-9H2,1H3,(H,17,18,20)
InChIKeyZSIXZBSMPPDPML-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.24
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-N-(5-nitro-2-pyridinyl)cyclopropane-1-carboxamide

1-(4-methylphenyl)sulfonyl-N-(5-nitro-2-pyridinyl)cyclopropane-1-carboxamide (PubChem CID 4640475) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-(5-nitro-2-pyridinyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-(5-nitro-2-pyridinyl)cyclopropane-1-carboxamide
PubChem CID4640475
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name1-(4-methylphenyl)sulfonyl-N-(5-nitro-2-pyridinyl)cyclopropane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc([N+](=O)[O-])cn3)CC2)cc1
InChIInChI=1S/C16H15N3O5S/c1-11-2-5-13(6-3-11)25(23,24)16(8-9-16)15(20)18-14-7-4-12(10-17-14)19(21)22/h2-7,10H,8-9H2,1H3,(H,17,18,20)
InChIKeyZSIXZBSMPPDPML-UHFFFAOYSA-N
XLogP2.24
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(4-methylphenyl)sulfonyl-N-(5-nitro-2-pyridinyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(5-nitro-2-pyridinyl)cyclopropane-1-carboxamide (CID 4640475) is 1-(4-methylphenyl)sulfonyl-N-(5-nitro-2-pyridinyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-(5-nitro-2-pyridinyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-(5-nitro-2-pyridinyl)cyclopropane-1-carboxamide is Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc([N+](=O)[O-])cn3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-(5-nitro-2-pyridinyl)cyclopropane-1-carboxamide?
The InChIKey is ZSIXZBSMPPDPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-11-2-5-13(6-3-11)25(23,24)16(8-9-16)15(20)18-14-7-4-12(10-17-14)19(21)22/h2-7,10H,8-9H2,1H3,(H,17,18,20).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-(5-nitro-2-pyridinyl)cyclopropane-1-carboxamide?
1-(4-methylphenyl)sulfonyl-N-(5-nitro-2-pyridinyl)cyclopropane-1-carboxamide has a molecular weight of 361.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-(5-nitro-2-pyridinyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 4640475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).