6-[3-[(4-bromophenyl)sulfonylamino]pyrrolidin-1-yl]hexanoic acid

C16H23BrN2O4S — CID 139613526

IUPAC6-[3-[(4-bromophenyl)sulfonylamino]pyrrolidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1CCC(NS(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H23BrN2O4S/c17-13-5-7-15(8-6-13)24(22,23)18-14-9-11-19(12-14)10-3-1-2-4-16(20)21/h5-8,14,18H,1-4,9-12H2,(H,20,21)
InChIKeyULCBGBXKZARKHQ-UHFFFAOYSA-N
MW419.34 g/mol
LogP2.45
Rot. Bonds9

About 6-[3-[(4-bromophenyl)sulfonylamino]pyrrolidin-1-yl]hexanoic acid

6-[3-[(4-bromophenyl)sulfonylamino]pyrrolidin-1-yl]hexanoic acid (PubChem CID 139613526) has the molecular formula C16H23BrN2O4S and a molecular weight of 419.34 g/mol. Its IUPAC name is 6-[3-[(4-bromophenyl)sulfonylamino]pyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-[(4-bromophenyl)sulfonylamino]pyrrolidin-1-yl]hexanoic acid
PubChem CID139613526
Molecular FormulaC16H23BrN2O4S
Molecular Weight419.34 g/mol
Exact Mass418.06
IUPAC Name6-[3-[(4-bromophenyl)sulfonylamino]pyrrolidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1CCC(NS(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H23BrN2O4S/c17-13-5-7-15(8-6-13)24(22,23)18-14-9-11-19(12-14)10-3-1-2-4-16(20)21/h5-8,14,18H,1-4,9-12H2,(H,20,21)
InChIKeyULCBGBXKZARKHQ-UHFFFAOYSA-N
XLogP2.45
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(3-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]pentanoic acid
CID 139613509
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide
CID 40783049
2-[4-[(4-bromophenyl)sulfonylamino]piperidin-1-yl]acetamide
CID 60707706
3-[3-(benzenesulfonamido)piperidin-1-yl]propanoic acid;hydrochloride
CID 56802015
6-[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]-6-oxohexanoic acid
CID 139613522
N-(4-bromophenyl)-3-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]propanamide
CID 60508186
N-[1-(4-hydroxy-4-phenylbutyl)piperidin-4-yl]benzenesulfonamide
CID 21426522
2-[4-[(1-ethylpyrrolidin-3-yl)sulfamoyl]phenoxy]acetic acid
CID 167982876
5-[4-[(4-chlorophenyl)sulfonylamino]piperidin-1-yl]-5-oxopentanoic acid
CID 139613468
ethyl 4-[(4-bromophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945526
N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
4-fluoro-N-[1-(2-phenoxyethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 71456782

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-bromophenyl)sulfonylamino]pyrrolidin-1-yl]hexanoic acid?
The IUPAC name of 6-[3-[(4-bromophenyl)sulfonylamino]pyrrolidin-1-yl]hexanoic acid (CID 139613526) is 6-[3-[(4-bromophenyl)sulfonylamino]pyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[3-[(4-bromophenyl)sulfonylamino]pyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[3-[(4-bromophenyl)sulfonylamino]pyrrolidin-1-yl]hexanoic acid is O=C(O)CCCCCN1CCC(NS(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 6-[3-[(4-bromophenyl)sulfonylamino]pyrrolidin-1-yl]hexanoic acid?
The InChIKey is ULCBGBXKZARKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O4S/c17-13-5-7-15(8-6-13)24(22,23)18-14-9-11-19(12-14)10-3-1-2-4-16(20)21/h5-8,14,18H,1-4,9-12H2,(H,20,21).
What are the key properties of 6-[3-[(4-bromophenyl)sulfonylamino]pyrrolidin-1-yl]hexanoic acid?
6-[3-[(4-bromophenyl)sulfonylamino]pyrrolidin-1-yl]hexanoic acid has a molecular weight of 419.34 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-bromophenyl)sulfonylamino]pyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 139613526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).