4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide

C27H44N2O5S2 — CID 88625405

IUPAC4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide
SMILESCCCCCCC(CC)NCCCCc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H36N2O2S.C7H8O3S/c1-4-6-7-8-12-19(5-2)21-17-10-9-11-18-13-15-20(16-14-18)22-25(3,23)24;1-6-2-4-7(5-3-6)11(8,9)10/h13-16,19,21-22H,4-12,17H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyWLDIMDCHFJFMJI-UHFFFAOYSA-N
MW540.79 g/mol
LogP5.96
Rot. Bonds15

About 4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide

4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide (PubChem CID 88625405) has the molecular formula C27H44N2O5S2 and a molecular weight of 540.79 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide
PubChem CID88625405
Molecular FormulaC27H44N2O5S2
Molecular Weight540.79 g/mol
Exact Mass540.27
IUPAC Name4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide
SMILESCCCCCCC(CC)NCCCCc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H36N2O2S.C7H8O3S/c1-4-6-7-8-12-19(5-2)21-17-10-9-11-18-13-15-20(16-14-18)22-25(3,23)24;1-6-2-4-7(5-3-6)11(8,9)10/h13-16,19,21-22H,4-12,17H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyWLDIMDCHFJFMJI-UHFFFAOYSA-N
XLogP5.96
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 55.96
H-Bond Donors ≤ 53
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

N-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid
CID 23316748
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
N-[4-[1-hydroxy-2-(nonan-3-ylamino)ethyl]phenyl]-4-methylbenzenesulfonamide
CID 19873383
N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid
CID 173355356
N-[4-[4-(undecan-5-ylamino)pentyl]phenyl]methanesulfonamide;hydrobromide
CID 23316749
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
N-[4-[4-(methylamino)butyl]phenyl]methanesulfonamide
CID 23316726
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
CID 138394865

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide?
The IUPAC name of 4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide (CID 88625405) is 4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide.
What is the SMILES notation for 4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide?
The canonical SMILES for 4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide is CCCCCCC(CC)NCCCCc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide?
The InChIKey is WLDIMDCHFJFMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O2S.C7H8O3S/c1-4-6-7-8-12-19(5-2)21-17-10-9-11-18-13-15-20(16-14-18)22-25(3,23)24;1-6-2-4-7(5-3-6)11(8,9)10/h13-16,19,21-22H,4-12,17H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide?
4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide has a molecular weight of 540.79 g/mol, XLogP of 5.96, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide is sourced from PubChem (CID 88625405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).