3-bromo-4-(pentan-2-ylamino)benzenesulfonamide

C11H17BrN2O2S — CID 43745707

IUPAC3-bromo-4-(pentan-2-ylamino)benzenesulfonamide
SMILESCCCC(C)Nc1ccc(S(N)(=O)=O)cc1Br
InChIInChI=1S/C11H17BrN2O2S/c1-3-4-8(2)14-11-6-5-9(7-10(11)12)17(13,15)16/h5-8,14H,3-4H2,1-2H3,(H2,13,15,16)
InChIKeyCQDYVBADUQCNLS-UHFFFAOYSA-N
MW321.24 g/mol
LogP2.70
Rot. Bonds5

About 3-bromo-4-(pentan-2-ylamino)benzenesulfonamide

3-bromo-4-(pentan-2-ylamino)benzenesulfonamide (PubChem CID 43745707) has the molecular formula C11H17BrN2O2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 3-bromo-4-(pentan-2-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-(pentan-2-ylamino)benzenesulfonamide
PubChem CID43745707
Molecular FormulaC11H17BrN2O2S
Molecular Weight321.24 g/mol
Exact Mass320.02
IUPAC Name3-bromo-4-(pentan-2-ylamino)benzenesulfonamide
SMILESCCCC(C)Nc1ccc(S(N)(=O)=O)cc1Br
InChIInChI=1S/C11H17BrN2O2S/c1-3-4-8(2)14-11-6-5-9(7-10(11)12)17(13,15)16/h5-8,14H,3-4H2,1-2H3,(H2,13,15,16)
InChIKeyCQDYVBADUQCNLS-UHFFFAOYSA-N
XLogP2.70
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(propan-2-ylamino)benzenesulfonamide
CID 43745736
2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293868
2-[[(2R)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293867
4-(pentan-2-ylamino)benzenesulfonamide
CID 43193552
3-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzenesulfonamide
CID 63085665
3-(heptan-2-ylamino)-4-methylbenzenesulfonamide
CID 43744136
tert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate
CID 103388940
3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide
CID 82805163
3-bromo-4-(1-thiophen-2-ylethylamino)benzenesulfonamide
CID 43745716
3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide
CID 43790989
3-bromo-4-[1-(furan-2-yl)propylamino]benzenesulfonamide
CID 62632723
3-amino-4-(4-methylpentan-2-ylamino)benzenesulfonamide
CID 43372059

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(pentan-2-ylamino)benzenesulfonamide?
The IUPAC name of 3-bromo-4-(pentan-2-ylamino)benzenesulfonamide (CID 43745707) is 3-bromo-4-(pentan-2-ylamino)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-(pentan-2-ylamino)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-(pentan-2-ylamino)benzenesulfonamide is CCCC(C)Nc1ccc(S(N)(=O)=O)cc1Br.
What is the InChIKey of 3-bromo-4-(pentan-2-ylamino)benzenesulfonamide?
The InChIKey is CQDYVBADUQCNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S/c1-3-4-8(2)14-11-6-5-9(7-10(11)12)17(13,15)16/h5-8,14H,3-4H2,1-2H3,(H2,13,15,16).
What are the key properties of 3-bromo-4-(pentan-2-ylamino)benzenesulfonamide?
3-bromo-4-(pentan-2-ylamino)benzenesulfonamide has a molecular weight of 321.24 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(pentan-2-ylamino)benzenesulfonamide is sourced from PubChem (CID 43745707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).