N-[1-(3-bromophenyl)ethyl]-2-(cyclopropylamino)ethanesulfonamide

C13H19BrN2O2S — CID 106002819

IUPACN-[1-(3-bromophenyl)ethyl]-2-(cyclopropylamino)ethanesulfonamide
SMILESCC(NS(=O)(=O)CCNC1CC1)c1cccc(Br)c1
InChIInChI=1S/C13H19BrN2O2S/c1-10(11-3-2-4-12(14)9-11)16-19(17,18)8-7-15-13-5-6-13/h2-4,9-10,13,15-16H,5-8H2,1H3
InChIKeyQQRHHSWKRCWTPE-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.18
Rot. Bonds7

About N-[1-(3-bromophenyl)ethyl]-2-(cyclopropylamino)ethanesulfonamide

N-[1-(3-bromophenyl)ethyl]-2-(cyclopropylamino)ethanesulfonamide (PubChem CID 106002819) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-2-(cyclopropylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-2-(cyclopropylamino)ethanesulfonamide
PubChem CID106002819
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC NameN-[1-(3-bromophenyl)ethyl]-2-(cyclopropylamino)ethanesulfonamide
SMILESCC(NS(=O)(=O)CCNC1CC1)c1cccc(Br)c1
InChIInChI=1S/C13H19BrN2O2S/c1-10(11-3-2-4-12(14)9-11)16-19(17,18)8-7-15-13-5-6-13/h2-4,9-10,13,15-16H,5-8H2,1H3
InChIKeyQQRHHSWKRCWTPE-UHFFFAOYSA-N
XLogP2.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(3-bromophenyl)ethyl]-2-chloroethanesulfonamide
CID 107858584
2-(cyclopropylamino)-N-[1-(3-fluoro-4-methylphenyl)ethyl]ethanesulfonamide
CID 106071833
2-[[(1S)-1-(3-bromophenyl)ethyl]sulfamoyl]acetic acid
CID 81371672
N-[(1R)-1-(3-bromophenyl)ethyl]-1-chloromethanesulfonamide
CID 107858585
3-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]propanoic acid
CID 81371671
4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid
CID 81371590
N-[1-(3-bromophenyl)ethyl]-1-(3,4-dichlorophenyl)methanesulfonamide
CID 56513401
3-(cyclopropylamino)-N-[1-(4-methoxyphenyl)ethyl]propane-1-sulfonamide
CID 106070641
N-(3-bromophenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106061607
4-(aminomethyl)-N-[1-(3-bromophenyl)ethyl]piperidine-1-sulfonamide
CID 106002812
1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide
CID 83086763
N-[2-(3-bromophenyl)-5-methylhexyl]cyclopropanamine
CID 79443132

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-(cyclopropylamino)ethanesulfonamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-(cyclopropylamino)ethanesulfonamide (CID 106002819) is N-[1-(3-bromophenyl)ethyl]-2-(cyclopropylamino)ethanesulfonamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-2-(cyclopropylamino)ethanesulfonamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-2-(cyclopropylamino)ethanesulfonamide is CC(NS(=O)(=O)CCNC1CC1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-2-(cyclopropylamino)ethanesulfonamide?
The InChIKey is QQRHHSWKRCWTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-10(11-3-2-4-12(14)9-11)16-19(17,18)8-7-15-13-5-6-13/h2-4,9-10,13,15-16H,5-8H2,1H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]-2-(cyclopropylamino)ethanesulfonamide?
N-[1-(3-bromophenyl)ethyl]-2-(cyclopropylamino)ethanesulfonamide has a molecular weight of 347.28 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-2-(cyclopropylamino)ethanesulfonamide is sourced from PubChem (CID 106002819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).