N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide

C21H37BrN2O3S — CID 70410686

IUPACN-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide
SMILESCCCC[N+]1(CCCC(O)c2ccc(NS(C)(=O)=O)cc2)CCCCCC1.[Br-]
InChIInChI=1S/C21H37N2O3S.BrH/c1-3-4-15-23(16-7-5-6-8-17-23)18-9-10-21(24)19-11-13-20(14-12-19)22-27(2,25)26;/h11-14,21-22,24H,3-10,15-18H2,1-2H3;1H/q+1;/p-1
InChIKeyWBKKLVAYPNYFSH-UHFFFAOYSA-M
MW477.51 g/mol
LogP1.07
Rot. Bonds10

About N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide

N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide (PubChem CID 70410686) has the molecular formula C21H37BrN2O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide.

Molecular Properties

Compound NameN-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide
PubChem CID70410686
Molecular FormulaC21H37BrN2O3S
Molecular Weight477.51 g/mol
Exact Mass476.17
IUPAC NameN-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide
SMILESCCCC[N+]1(CCCC(O)c2ccc(NS(C)(=O)=O)cc2)CCCCCC1.[Br-]
InChIInChI=1S/C21H37N2O3S.BrH/c1-3-4-15-23(16-7-5-6-8-17-23)18-9-10-21(24)19-11-13-20(14-12-19)22-27(2,25)26;/h11-14,21-22,24H,3-10,15-18H2,1-2H3;1H/q+1;/p-1
InChIKeyWBKKLVAYPNYFSH-UHFFFAOYSA-M
XLogP1.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide
CID 70410687
N-[4-[4-[heptyl(methyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 14891458
(4S)-N-ethyl-4-hydroxy-4-[4-(methanesulfonamido)phenyl]butanamide
CID 10685624
(E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium)
CID 24820163
1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid
CID 175583756
N-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 10812091
N-[4-(1-hydroxy-2-propan-2-ylarsanylethyl)phenyl]methanesulfonamide
CID 173166355
1-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171571230
1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene
CID 70411210
N-[4-(2-hexylimino-1-hydroxyethyl)phenyl]methanesulfonamide
CID 70412164
(E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 70301359
N-[4-[4-[(5-cyclopentyl-3-oxopentyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 56994837

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide?
The IUPAC name of N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide (CID 70410686) is N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide.
What is the SMILES notation for N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide?
The canonical SMILES for N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide is CCCC[N+]1(CCCC(O)c2ccc(NS(C)(=O)=O)cc2)CCCCCC1.[Br-].
What is the InChIKey of N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide?
The InChIKey is WBKKLVAYPNYFSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H37N2O3S.BrH/c1-3-4-15-23(16-7-5-6-8-17-23)18-9-10-21(24)19-11-13-20(14-12-19)22-27(2,25)26;/h11-14,21-22,24H,3-10,15-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide?
N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide has a molecular weight of 477.51 g/mol, XLogP of 1.07, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide is sourced from PubChem (CID 70410686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).