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

C11H19BrN2O3S2 — CID 106063842

IUPAC2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
SMILESCSCCNS(=O)(=O)c1cc(CNC(C)C)oc1Br
InChIInChI=1S/C11H19BrN2O3S2/c1-8(2)13-7-9-6-10(11(12)17-9)19(15,16)14-4-5-18-3/h6,8,13-14H,4-5,7H2,1-3H3
InChIKeyPAUQDIHOLHJZNB-UHFFFAOYSA-N
MW371.32 g/mol
LogP2.18
Rot. Bonds8

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

2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide (PubChem CID 106063842) has the molecular formula C11H19BrN2O3S2 and a molecular weight of 371.32 g/mol. Its IUPAC name is 2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
PubChem CID106063842
Molecular FormulaC11H19BrN2O3S2
Molecular Weight371.32 g/mol
Exact Mass370.00
IUPAC Name2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
SMILESCSCCNS(=O)(=O)c1cc(CNC(C)C)oc1Br
InChIInChI=1S/C11H19BrN2O3S2/c1-8(2)13-7-9-6-10(11(12)17-9)19(15,16)14-4-5-18-3/h6,8,13-14H,4-5,7H2,1-3H3
InChIKeyPAUQDIHOLHJZNB-UHFFFAOYSA-N
XLogP2.18
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 106017116
2-bromo-5-(ethylaminomethyl)-N-(2-methylsulfanylethyl)furan-3-sulfonamide
CID 114141319
2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide
CID 106066222
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
2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106063814
N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 114141304
2-bromo-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)furan-3-sulfonamide
CID 106031935
2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 106093333
2-bromo-5-(methylaminomethyl)-N-(2,3,3-trimethylbutyl)furan-3-sulfonamide
CID 83147220

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide?
The IUPAC name of 2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide (CID 106063842) is 2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide?
The canonical SMILES for 2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide is CSCCNS(=O)(=O)c1cc(CNC(C)C)oc1Br.
What is the InChIKey of 2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide?
The InChIKey is PAUQDIHOLHJZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2O3S2/c1-8(2)13-7-9-6-10(11(12)17-9)19(15,16)14-4-5-18-3/h6,8,13-14H,4-5,7H2,1-3H3.
What are the key properties of 2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide?
2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide has a molecular weight of 371.32 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide is sourced from PubChem (CID 106063842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).