2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide

C14H25BrN2O3S — CID 106017116

IUPAC2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
SMILESCC(C)CCCNS(=O)(=O)c1cc(CNC(C)C)oc1Br
InChIInChI=1S/C14H25BrN2O3S/c1-10(2)6-5-7-17-21(18,19)13-8-12(20-14(13)15)9-16-11(3)4/h8,10-11,16-17H,5-7,9H2,1-4H3
InChIKeyZEXSEWXQKPSIAD-UHFFFAOYSA-N
MW381.34 g/mol
LogP3.25
Rot. Bonds9

About 2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide

2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide (PubChem CID 106017116) has the molecular formula C14H25BrN2O3S and a molecular weight of 381.34 g/mol. Its IUPAC name is 2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
PubChem CID106017116
Molecular FormulaC14H25BrN2O3S
Molecular Weight381.34 g/mol
Exact Mass380.08
IUPAC Name2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
SMILESCC(C)CCCNS(=O)(=O)c1cc(CNC(C)C)oc1Br
InChIInChI=1S/C14H25BrN2O3S/c1-10(2)6-5-7-17-21(18,19)13-8-12(20-14(13)15)9-16-11(3)4/h8,10-11,16-17H,5-7,9H2,1-4H3
InChIKeyZEXSEWXQKPSIAD-UHFFFAOYSA-N
XLogP3.25
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 53.25
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

2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 106063842
2-bromo-N-(cyclopentylmethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 106027265
2-bromo-N-(1,2-oxazol-5-ylmethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 106423889
2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 106331726
2-bromo-N-hexan-3-yl-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 106055502
2-bromo-5-(methylaminomethyl)-N-(2,3,3-trimethylbutyl)furan-3-sulfonamide
CID 83147220
2-bromo-5-(hydroxymethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]furan-3-sulfonamide
CID 106044189
2-bromo-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)furan-3-sulfonamide
CID 106031935
2-bromo-5-(ethylaminomethyl)-N-(2-methylsulfanylethyl)furan-3-sulfonamide
CID 114141319
2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide
CID 106066222
5-(ethylaminomethyl)-2-methyl-N-(3-methylbutyl)furan-3-sulfonamide
CID 106059106
N-(2,2-dimethylbutyl)-2-methyl-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 103465979

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide?
The IUPAC name of 2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide (CID 106017116) is 2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide?
The canonical SMILES for 2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide is CC(C)CCCNS(=O)(=O)c1cc(CNC(C)C)oc1Br.
What is the InChIKey of 2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide?
The InChIKey is ZEXSEWXQKPSIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2O3S/c1-10(2)6-5-7-17-21(18,19)13-8-12(20-14(13)15)9-16-11(3)4/h8,10-11,16-17H,5-7,9H2,1-4H3.
What are the key properties of 2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide?
2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide has a molecular weight of 381.34 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide is sourced from PubChem (CID 106017116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).