N-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide

C20H27BrN2O3S — CID 67648076

IUPACN-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide
SMILESCC(CNS(C)(=O)=O)NCc1ccc(OCCCc2ccccc2Br)cc1
InChIInChI=1S/C20H27BrN2O3S/c1-16(14-23-27(2,24)25)22-15-17-9-11-19(12-10-17)26-13-5-7-18-6-3-4-8-20(18)21/h3-4,6,8-12,16,22-23H,5,7,13-15H2,1-2H3
InChIKeyRWBMVZCYXKPUMS-UHFFFAOYSA-N
MW455.42 g/mol
LogP3.49
Rot. Bonds11

About N-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide

N-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide (PubChem CID 67648076) has the molecular formula C20H27BrN2O3S and a molecular weight of 455.42 g/mol. Its IUPAC name is N-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide
PubChem CID67648076
Molecular FormulaC20H27BrN2O3S
Molecular Weight455.42 g/mol
Exact Mass454.09
IUPAC NameN-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide
SMILESCC(CNS(C)(=O)=O)NCc1ccc(OCCCc2ccccc2Br)cc1
InChIInChI=1S/C20H27BrN2O3S/c1-16(14-23-27(2,24)25)22-15-17-9-11-19(12-10-17)26-13-5-7-18-6-3-4-8-20(18)21/h3-4,6,8-12,16,22-23H,5,7,13-15H2,1-2H3
InChIKeyRWBMVZCYXKPUMS-UHFFFAOYSA-N
XLogP3.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 53.49
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

N-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide
CID 67782256
N-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide
CID 70001483
3-(2-bromophenyl)propyl methanesulfonate
CID 15364879
N-[(4-butoxyphenyl)methyl]methanesulfonamide
CID 22246920
(2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine
CID 113498432
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717043
N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide
CID 29270866
(2S)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726660
(2S)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610490
(2R)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610492
2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid
CID 17211434
N-[2-(2-bromophenyl)ethyl]propane-2-sulfonamide
CID 48945854

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide (CID 67648076) is N-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide is CC(CNS(C)(=O)=O)NCc1ccc(OCCCc2ccccc2Br)cc1.
What is the InChIKey of N-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide?
The InChIKey is RWBMVZCYXKPUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O3S/c1-16(14-23-27(2,24)25)22-15-17-9-11-19(12-10-17)26-13-5-7-18-6-3-4-8-20(18)21/h3-4,6,8-12,16,22-23H,5,7,13-15H2,1-2H3.
What are the key properties of N-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide?
N-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide has a molecular weight of 455.42 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 67648076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).