3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide

C10H14N4O5S — CID 115993408

IUPAC3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide
SMILESCNc1cccc(S(=O)(=O)NCCC(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O5S/c1-12-7-3-2-4-8(10(7)14(16)17)20(18,19)13-6-5-9(11)15/h2-4,12-13H,5-6H2,1H3,(H2,11,15)
InChIKeyOOMZERCXCODRHZ-UHFFFAOYSA-N
MW302.31 g/mol
LogP-0.21
Rot. Bonds7

About 3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide

3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide (PubChem CID 115993408) has the molecular formula C10H14N4O5S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide
PubChem CID115993408
Molecular FormulaC10H14N4O5S
Molecular Weight302.31 g/mol
Exact Mass302.07
IUPAC Name3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide
SMILESCNc1cccc(S(=O)(=O)NCCC(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O5S/c1-12-7-3-2-4-8(10(7)14(16)17)20(18,19)13-6-5-9(11)15/h2-4,12-13H,5-6H2,1H3,(H2,11,15)
InChIKeyOOMZERCXCODRHZ-UHFFFAOYSA-N
XLogP-0.21
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
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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Related Compounds

2-[[2-nitro-3-(propylamino)phenyl]sulfonylamino]acetamide
CID 115993282
3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 115993594
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-hydrazinyl-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115992956
3-[(3-amino-2-methylphenyl)sulfonylamino]propanamide
CID 43553098
3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115993613
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
CID 80788563
N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide
CID 115993466
5-(3-fluoro-2-nitroanilino)pentanamide
CID 106238518
N-ethyl-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675307
N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 47331562
N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675323

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide?
The IUPAC name of 3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide (CID 115993408) is 3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide.
What is the SMILES notation for 3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide?
The canonical SMILES for 3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide is CNc1cccc(S(=O)(=O)NCCC(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide?
The InChIKey is OOMZERCXCODRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5S/c1-12-7-3-2-4-8(10(7)14(16)17)20(18,19)13-6-5-9(11)15/h2-4,12-13H,5-6H2,1H3,(H2,11,15).
What are the key properties of 3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide?
3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide has a molecular weight of 302.31 g/mol, XLogP of -0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide is sourced from PubChem (CID 115993408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).