2-amino-5-bromo-3-[(2-methoxy-4-methylpentyl)sulfonylamino]benzoic acid

C14H21BrN2O5S — CID 167838616

IUPAC2-amino-5-bromo-3-[(2-methoxy-4-methylpentyl)sulfonylamino]benzoic acid
SMILESCOC(CC(C)C)CS(=O)(=O)Nc1cc(Br)cc(C(=O)O)c1N
InChIInChI=1S/C14H21BrN2O5S/c1-8(2)4-10(22-3)7-23(20,21)17-12-6-9(15)5-11(13(12)16)14(18)19/h5-6,8,10,17H,4,7,16H2,1-3H3,(H,18,19)
InChIKeyNJFHJQGRPRXNRP-UHFFFAOYSA-N
MW409.30 g/mol
LogP2.53
Rot. Bonds8

About 2-amino-5-bromo-3-[(2-methoxy-4-methylpentyl)sulfonylamino]benzoic acid

2-amino-5-bromo-3-[(2-methoxy-4-methylpentyl)sulfonylamino]benzoic acid (PubChem CID 167838616) has the molecular formula C14H21BrN2O5S and a molecular weight of 409.30 g/mol. Its IUPAC name is 2-amino-5-bromo-3-[(2-methoxy-4-methylpentyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-5-bromo-3-[(2-methoxy-4-methylpentyl)sulfonylamino]benzoic acid
PubChem CID167838616
Molecular FormulaC14H21BrN2O5S
Molecular Weight409.30 g/mol
Exact Mass408.04
IUPAC Name2-amino-5-bromo-3-[(2-methoxy-4-methylpentyl)sulfonylamino]benzoic acid
SMILESCOC(CC(C)C)CS(=O)(=O)Nc1cc(Br)cc(C(=O)O)c1N
InChIInChI=1S/C14H21BrN2O5S/c1-8(2)4-10(22-3)7-23(20,21)17-12-6-9(15)5-11(13(12)16)14(18)19/h5-6,8,10,17H,4,7,16H2,1-3H3,(H,18,19)
InChIKeyNJFHJQGRPRXNRP-UHFFFAOYSA-N
XLogP2.53
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 61458795
5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid
CID 62999145
5-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 62072595
5-fluoro-2-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid
CID 154743988
3,5-dibromo-2-(propan-2-ylsulfonylamino)benzoic acid
CID 63111776
5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid
CID 114895457
3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79592438
3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid
CID 63111807
3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid
CID 63111808
2-chloro-5-(2-methoxypropylsulfonylamino)benzoic acid
CID 136537758
5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid
CID 126833558
2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid
CID 79585334

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-3-[(2-methoxy-4-methylpentyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-amino-5-bromo-3-[(2-methoxy-4-methylpentyl)sulfonylamino]benzoic acid (CID 167838616) is 2-amino-5-bromo-3-[(2-methoxy-4-methylpentyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-amino-5-bromo-3-[(2-methoxy-4-methylpentyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-amino-5-bromo-3-[(2-methoxy-4-methylpentyl)sulfonylamino]benzoic acid is COC(CC(C)C)CS(=O)(=O)Nc1cc(Br)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-5-bromo-3-[(2-methoxy-4-methylpentyl)sulfonylamino]benzoic acid?
The InChIKey is NJFHJQGRPRXNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O5S/c1-8(2)4-10(22-3)7-23(20,21)17-12-6-9(15)5-11(13(12)16)14(18)19/h5-6,8,10,17H,4,7,16H2,1-3H3,(H,18,19).
What are the key properties of 2-amino-5-bromo-3-[(2-methoxy-4-methylpentyl)sulfonylamino]benzoic acid?
2-amino-5-bromo-3-[(2-methoxy-4-methylpentyl)sulfonylamino]benzoic acid has a molecular weight of 409.30 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-3-[(2-methoxy-4-methylpentyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 167838616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).