N-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide

C20H34F2N2O3S — CID 10812091

IUPACN-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
SMILESCCN(CCCCCCC(F)F)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C20H34F2N2O3S/c1-3-24(15-7-5-4-6-10-20(21)22)16-8-9-19(25)17-11-13-18(14-12-17)23-28(2,26)27/h11-14,19-20,23,25H,3-10,15-16H2,1-2H3/t19-/m0/s1
InChIKeyZXJGYRBCFSVIEQ-IBGZPJMESA-N
MW420.57 g/mol
LogP4.41
Rot. Bonds15

About N-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide

N-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide (PubChem CID 10812091) has the molecular formula C20H34F2N2O3S and a molecular weight of 420.57 g/mol. Its IUPAC name is N-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
PubChem CID10812091
Molecular FormulaC20H34F2N2O3S
Molecular Weight420.57 g/mol
Exact Mass420.23
IUPAC NameN-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
SMILESCCN(CCCCCCC(F)F)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C20H34F2N2O3S/c1-3-24(15-7-5-4-6-10-20(21)22)16-8-9-19(25)17-11-13-18(14-12-17)23-28(2,26)27/h11-14,19-20,23,25H,3-10,15-16H2,1-2H3/t19-/m0/s1
InChIKeyZXJGYRBCFSVIEQ-IBGZPJMESA-N
XLogP4.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 54.41
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

(E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 70301359
1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene
CID 70411210
N-[4-[4-[heptyl(methyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 14891458
N-[3-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 14891471
N-[4-[2-[ethyl(heptyl)amino]-1-hydroxyethyl]phenyl]ethanesulfonamide
CID 70412176
4-(4-aminophenyl)-N-ethyl-4-oxobutanamide;4-(4-aminophenyl)-4-oxobutanoic acid;1,6-dibromohexane;N-[4-[4-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide;N-[4-[4-[ethyl-[6-[ethyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]amino]hexyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide;N-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide;N-ethyl-4-[4-(methanesulfonamido)phenyl]-4-oxobutanamide
CID 158839048
(4S)-N-ethyl-4-hydroxy-4-[4-(methanesulfonamido)phenyl]butanamide
CID 10685624
N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide
CID 70410687
N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide
CID 70410686
N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]but-1-enyl]phenyl]methanesulfonamide
CID 54487383
N-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid
CID 23316748
N-[4-(1-hydroxy-2-propan-2-ylarsanylethyl)phenyl]methanesulfonamide
CID 173166355

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide (CID 10812091) is N-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide is CCN(CCCCCCC(F)F)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide?
The InChIKey is ZXJGYRBCFSVIEQ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H34F2N2O3S/c1-3-24(15-7-5-4-6-10-20(21)22)16-8-9-19(25)17-11-13-18(14-12-17)23-28(2,26)27/h11-14,19-20,23,25H,3-10,15-16H2,1-2H3/t19-/m0/s1.
What are the key properties of N-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide?
N-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide has a molecular weight of 420.57 g/mol, XLogP of 4.41, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10812091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).