N-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid

C27H44N2O5S2 — CID 23316748

IUPACN-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid
SMILESCCCCCCCN(CC)CCCCc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H36N2O2S.C7H8O3S/c1-4-6-7-8-10-17-22(5-2)18-11-9-12-19-13-15-20(16-14-19)21-25(3,23)24;1-6-2-4-7(5-3-6)11(8,9)10/h13-16,21H,4-12,17-18H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyFRXVXCFAAPHNFV-UHFFFAOYSA-N
MW540.79 g/mol
LogP5.91
Rot. Bonds15

About N-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid

N-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid (PubChem CID 23316748) has the molecular formula C27H44N2O5S2 and a molecular weight of 540.79 g/mol. Its IUPAC name is N-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid
PubChem CID23316748
Molecular FormulaC27H44N2O5S2
Molecular Weight540.79 g/mol
Exact Mass540.27
IUPAC NameN-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid
SMILESCCCCCCCN(CC)CCCCc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H36N2O2S.C7H8O3S/c1-4-6-7-8-10-17-22(5-2)18-11-9-12-19-13-15-20(16-14-19)21-25(3,23)24;1-6-2-4-7(5-3-6)11(8,9)10/h13-16,21H,4-12,17-18H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyFRXVXCFAAPHNFV-UHFFFAOYSA-N
XLogP5.91
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide
CID 88625405
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid
CID 173355356
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;4-tetradecylbenzenesulfonic acid
CID 155092479
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
1-[4-(dibutylamino)butyl]-4-(sulfamoylamino)benzene
CID 70411428
N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
CID 138394865
4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid
CID 90200210

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid?
The IUPAC name of N-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid (CID 23316748) is N-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid?
The canonical SMILES for N-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid is CCCCCCCN(CC)CCCCc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid?
The InChIKey is FRXVXCFAAPHNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O2S.C7H8O3S/c1-4-6-7-8-10-17-22(5-2)18-11-9-12-19-13-15-20(16-14-19)21-25(3,23)24;1-6-2-4-7(5-3-6)11(8,9)10/h13-16,21H,4-12,17-18H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of N-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid?
N-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid has a molecular weight of 540.79 g/mol, XLogP of 5.91, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 23316748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).