[7-[2-(dimethylaminomethylideneamino)sulfonyl-5-nitrophenoxy]-4-(hydroxymethyl)-2-methylheptan-3-yl]carbamic acid

C19H30N4O8S — CID 90982926

IUPAC[7-[2-(dimethylaminomethylideneamino)sulfonyl-5-nitrophenoxy]-4-(hydroxymethyl)-2-methylheptan-3-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(CO)CCCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N=CN(C)C
InChIInChI=1S/C19H30N4O8S/c1-13(2)18(21-19(25)26)14(11-24)6-5-9-31-16-10-15(23(27)28)7-8-17(16)32(29,30)20-12-22(3)4/h7-8,10,12-14,18,21,24H,5-6,9,11H2,1-4H3,(H,25,26)
InChIKeyYOTOIBXJTWSVJA-UHFFFAOYSA-N
MW474.54 g/mol
LogP1.93
Rot. Bonds13

About [7-[2-(dimethylaminomethylideneamino)sulfonyl-5-nitrophenoxy]-4-(hydroxymethyl)-2-methylheptan-3-yl]carbamic acid

[7-[2-(dimethylaminomethylideneamino)sulfonyl-5-nitrophenoxy]-4-(hydroxymethyl)-2-methylheptan-3-yl]carbamic acid (PubChem CID 90982926) has the molecular formula C19H30N4O8S and a molecular weight of 474.54 g/mol. Its IUPAC name is [7-[2-(dimethylaminomethylideneamino)sulfonyl-5-nitrophenoxy]-4-(hydroxymethyl)-2-methylheptan-3-yl]carbamic acid.

Molecular Properties

Compound Name[7-[2-(dimethylaminomethylideneamino)sulfonyl-5-nitrophenoxy]-4-(hydroxymethyl)-2-methylheptan-3-yl]carbamic acid
PubChem CID90982926
Molecular FormulaC19H30N4O8S
Molecular Weight474.54 g/mol
Exact Mass474.18
IUPAC Name[7-[2-(dimethylaminomethylideneamino)sulfonyl-5-nitrophenoxy]-4-(hydroxymethyl)-2-methylheptan-3-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(CO)CCCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N=CN(C)C
InChIInChI=1S/C19H30N4O8S/c1-13(2)18(21-19(25)26)14(11-24)6-5-9-31-16-10-15(23(27)28)7-8-17(16)32(29,30)20-12-22(3)4/h7-8,10,12-14,18,21,24H,5-6,9,11H2,1-4H3,(H,25,26)
InChIKeyYOTOIBXJTWSVJA-UHFFFAOYSA-N
XLogP1.93
TPSA171.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[(4S)-4-[(5-bromo-2-chloropyrimidin-4-yl)amino]-5-hydroxypentoxy]-4-nitrophenyl]sulfonyl-N,N-dimethylmethanimidamide
CID 91260690
N'-(2-hydroxy-4-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide
CID 59020339
2-(4-methylpentoxy)-5-nitrobenzenesulfonamide
CID 83157782
2-(4-methylpentoxy)-5-nitrobenzenesulfonyl chloride
CID 83156711
(2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid
CID 61132115
2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride
CID 82912140
methyl 3-(2-methyl-5-nitrophenoxy)propanoate
CID 43520114
2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
CID 63039221
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid
CID 103012584
N-(4-hydroxy-3-methylbutan-2-yl)-2-methoxy-4-nitrobenzenesulfonamide
CID 115754770

Frequently Asked Questions

What is the IUPAC name of [7-[2-(dimethylaminomethylideneamino)sulfonyl-5-nitrophenoxy]-4-(hydroxymethyl)-2-methylheptan-3-yl]carbamic acid?
The IUPAC name of [7-[2-(dimethylaminomethylideneamino)sulfonyl-5-nitrophenoxy]-4-(hydroxymethyl)-2-methylheptan-3-yl]carbamic acid (CID 90982926) is [7-[2-(dimethylaminomethylideneamino)sulfonyl-5-nitrophenoxy]-4-(hydroxymethyl)-2-methylheptan-3-yl]carbamic acid.
What is the SMILES notation for [7-[2-(dimethylaminomethylideneamino)sulfonyl-5-nitrophenoxy]-4-(hydroxymethyl)-2-methylheptan-3-yl]carbamic acid?
The canonical SMILES for [7-[2-(dimethylaminomethylideneamino)sulfonyl-5-nitrophenoxy]-4-(hydroxymethyl)-2-methylheptan-3-yl]carbamic acid is CC(C)C(NC(=O)O)C(CO)CCCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N=CN(C)C.
What is the InChIKey of [7-[2-(dimethylaminomethylideneamino)sulfonyl-5-nitrophenoxy]-4-(hydroxymethyl)-2-methylheptan-3-yl]carbamic acid?
The InChIKey is YOTOIBXJTWSVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O8S/c1-13(2)18(21-19(25)26)14(11-24)6-5-9-31-16-10-15(23(27)28)7-8-17(16)32(29,30)20-12-22(3)4/h7-8,10,12-14,18,21,24H,5-6,9,11H2,1-4H3,(H,25,26).
What are the key properties of [7-[2-(dimethylaminomethylideneamino)sulfonyl-5-nitrophenoxy]-4-(hydroxymethyl)-2-methylheptan-3-yl]carbamic acid?
[7-[2-(dimethylaminomethylideneamino)sulfonyl-5-nitrophenoxy]-4-(hydroxymethyl)-2-methylheptan-3-yl]carbamic acid has a molecular weight of 474.54 g/mol, XLogP of 1.93, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(dimethylaminomethylideneamino)sulfonyl-5-nitrophenoxy]-4-(hydroxymethyl)-2-methylheptan-3-yl]carbamic acid is sourced from PubChem (CID 90982926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).