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

C21H37N2O3S+ — CID 70410687

IUPACN-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide
SMILESCCCC[N+]1(CCCC(O)c2ccc(NS(C)(=O)=O)cc2)CCCCCC1
InChIInChI=1S/C21H37N2O3S/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/q+1
InChIKeySLQBCWQSPSZRRV-UHFFFAOYSA-N
MW397.61 g/mol
LogP4.06
Rot. Bonds10

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

N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide (PubChem CID 70410687) has the molecular formula C21H37N2O3S+ and a molecular weight of 397.61 g/mol. Its IUPAC name is N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide
PubChem CID70410687
Molecular FormulaC21H37N2O3S+
Molecular Weight397.61 g/mol
Exact Mass397.25
IUPAC NameN-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide
SMILESCCCC[N+]1(CCCC(O)c2ccc(NS(C)(=O)=O)cc2)CCCCCC1
InChIInChI=1S/C21H37N2O3S/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/q+1
InChIKeySLQBCWQSPSZRRV-UHFFFAOYSA-N
XLogP4.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.61
LogP ≤ 54.06
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 bromide
CID 70410686
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?
The IUPAC name of N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide (CID 70410687) is N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide is CCCC[N+]1(CCCC(O)c2ccc(NS(C)(=O)=O)cc2)CCCCCC1.
What is the InChIKey of N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide?
The InChIKey is SLQBCWQSPSZRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N2O3S/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/q+1.
What are the key properties of N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide?
N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide has a molecular weight of 397.61 g/mol, XLogP of 4.06, 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 is sourced from PubChem (CID 70410687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).