N-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

C25H27BrN2O3S — CID 91148067

IUPACN-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(OCC=CBr)cc1
InChIInChI=1S/C25H27BrN2O3S/c1-20-24(27-32(2,29)30)10-6-11-25(20)28(18-21-8-4-3-5-9-21)19-22-12-14-23(15-13-22)31-17-7-16-26/h3-16,27H,17-19H2,1-2H3
InChIKeyFVVMOCIZMLRLNP-UHFFFAOYSA-N
MW515.47 g/mol
LogP5.86
Rot. Bonds10

About N-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

N-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 91148067) has the molecular formula C25H27BrN2O3S and a molecular weight of 515.47 g/mol. Its IUPAC name is N-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID91148067
Molecular FormulaC25H27BrN2O3S
Molecular Weight515.47 g/mol
Exact Mass514.09
IUPAC NameN-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(OCC=CBr)cc1
InChIInChI=1S/C25H27BrN2O3S/c1-20-24(27-32(2,29)30)10-6-11-25(20)28(18-21-8-4-3-5-9-21)19-22-12-14-23(15-13-22)31-17-7-16-26/h3-16,27H,17-19H2,1-2H3
InChIKeyFVVMOCIZMLRLNP-UHFFFAOYSA-N
XLogP5.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.47
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[benzyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512392
N-[3-[benzyl-[[4-[4-(methoxymethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512043
N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512381
N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512211
(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid
CID 68859400
(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
CID 68857947
N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512348
N-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512050
2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid
CID 18512072
2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid
CID 18512228
N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512283
3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-(6-hydroxyhexyl)propanamide
CID 18512319

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (CID 91148067) is N-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(OCC=CBr)cc1.
What is the InChIKey of N-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is FVVMOCIZMLRLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O3S/c1-20-24(27-32(2,29)30)10-6-11-25(20)28(18-21-8-4-3-5-9-21)19-22-12-14-23(15-13-22)31-17-7-16-26/h3-16,27H,17-19H2,1-2H3.
What are the key properties of N-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 515.47 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 91148067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).