(E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide

C24H39FN2O7S — CID 70301359

IUPAC(E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide
SMILESCCN(CCCCC[C@H](C)F)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H35FN2O3S.C4H4O4/c1-4-23(15-7-5-6-9-17(2)21)16-8-10-20(24)18-11-13-19(14-12-18)22-27(3,25)26;5-3(6)1-2-4(7)8/h11-14,17,20,22,24H,4-10,15-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,20?;/m0./s1
InChIKeyINCXQDCNJUGAFW-XIXOTDPDSA-N
MW518.65 g/mol
LogP3.82
Rot. Bonds16

About (E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide

(E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide (PubChem CID 70301359) has the molecular formula C24H39FN2O7S and a molecular weight of 518.65 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide
PubChem CID70301359
Molecular FormulaC24H39FN2O7S
Molecular Weight518.65 g/mol
Exact Mass518.25
IUPAC Name(E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide
SMILESCCN(CCCCC[C@H](C)F)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H35FN2O3S.C4H4O4/c1-4-23(15-7-5-6-9-17(2)21)16-8-10-20(24)18-11-13-19(14-12-18)22-27(3,25)26;5-3(6)1-2-4(7)8/h11-14,17,20,22,24H,4-10,15-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,20?;/m0./s1
InChIKeyINCXQDCNJUGAFW-XIXOTDPDSA-N
XLogP3.82
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 10812091
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
(4S)-N-ethyl-4-hydroxy-4-[4-(methanesulfonamido)phenyl]butanamide
CID 10685624
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
N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide
CID 70410687
(E)-but-2-enedioate;bis(ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium)
CID 24820163
N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide bromide
CID 70410686
(E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide
CID 56682884
N-[4-(1-hydroxy-2-propan-2-ylarsanylethyl)phenyl]methanesulfonamide
CID 173166355

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide?
The IUPAC name of (E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide (CID 70301359) is (E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide is CCN(CCCCC[C@H](C)F)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide?
The InChIKey is INCXQDCNJUGAFW-XIXOTDPDSA-N. The full InChI is InChI=1S/C20H35FN2O3S.C4H4O4/c1-4-23(15-7-5-6-9-17(2)21)16-8-10-20(24)18-11-13-19(14-12-18)22-27(3,25)26;5-3(6)1-2-4(7)8/h11-14,17,20,22,24H,4-10,15-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,20?;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide?
(E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide has a molecular weight of 518.65 g/mol, XLogP of 3.82, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide is sourced from PubChem (CID 70301359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).