N-(3-methoxyphenyl)-2,4-dinitro-N-prop-2-ynylbenzenesulfonamide

C16H13N3O7S — CID 122181434

IUPACN-(3-methoxyphenyl)-2,4-dinitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(c1cccc(OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O7S/c1-3-9-17(12-5-4-6-14(10-12)26-2)27(24,25)16-8-7-13(18(20)21)11-15(16)19(22)23/h1,4-8,10-11H,9H2,2H3
InChIKeyVHWDMAURNJWIRO-UHFFFAOYSA-N
MW391.36 g/mol
LogP2.34
Rot. Bonds7

About N-(3-methoxyphenyl)-2,4-dinitro-N-prop-2-ynylbenzenesulfonamide

N-(3-methoxyphenyl)-2,4-dinitro-N-prop-2-ynylbenzenesulfonamide (PubChem CID 122181434) has the molecular formula C16H13N3O7S and a molecular weight of 391.36 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2,4-dinitro-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2,4-dinitro-N-prop-2-ynylbenzenesulfonamide
PubChem CID122181434
Molecular FormulaC16H13N3O7S
Molecular Weight391.36 g/mol
Exact Mass391.05
IUPAC NameN-(3-methoxyphenyl)-2,4-dinitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(c1cccc(OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O7S/c1-3-9-17(12-5-4-6-14(10-12)26-2)27(24,25)16-8-7-13(18(20)21)11-15(16)19(22)23/h1,4-8,10-11H,9H2,2H3
InChIKeyVHWDMAURNJWIRO-UHFFFAOYSA-N
XLogP2.34
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2,4-dinitro-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of N-(3-methoxyphenyl)-2,4-dinitro-N-prop-2-ynylbenzenesulfonamide (CID 122181434) is N-(3-methoxyphenyl)-2,4-dinitro-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2,4-dinitro-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for N-(3-methoxyphenyl)-2,4-dinitro-N-prop-2-ynylbenzenesulfonamide is C#CCN(c1cccc(OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(3-methoxyphenyl)-2,4-dinitro-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is VHWDMAURNJWIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O7S/c1-3-9-17(12-5-4-6-14(10-12)26-2)27(24,25)16-8-7-13(18(20)21)11-15(16)19(22)23/h1,4-8,10-11H,9H2,2H3.
What are the key properties of N-(3-methoxyphenyl)-2,4-dinitro-N-prop-2-ynylbenzenesulfonamide?
N-(3-methoxyphenyl)-2,4-dinitro-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 391.36 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2,4-dinitro-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 122181434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).