N-[2-(3-ethyl-N-[N-[2-(methanesulfonamido)ethyl]-3-propylanilino]anilino)ethyl]methanesulfonamide

C23H36N4O4S2 — CID 57227879

IUPACN-[2-(3-ethyl-N-[N-[2-(methanesulfonamido)ethyl]-3-propylanilino]anilino)ethyl]methanesulfonamide
SMILESCCCc1cccc(N(CCNS(C)(=O)=O)N(CCNS(C)(=O)=O)c2cccc(CC)c2)c1
InChIInChI=1S/C23H36N4O4S2/c1-5-9-21-11-8-13-23(19-21)27(17-15-25-33(4,30)31)26(16-14-24-32(3,28)29)22-12-7-10-20(6-2)18-22/h7-8,10-13,18-19,24-25H,5-6,9,14-17H2,1-4H3
InChIKeyXWDJKOLCVVWPBC-UHFFFAOYSA-N
MW496.70 g/mol
LogP2.53
Rot. Bonds14

About N-[2-(3-ethyl-N-[N-[2-(methanesulfonamido)ethyl]-3-propylanilino]anilino)ethyl]methanesulfonamide

N-[2-(3-ethyl-N-[N-[2-(methanesulfonamido)ethyl]-3-propylanilino]anilino)ethyl]methanesulfonamide (PubChem CID 57227879) has the molecular formula C23H36N4O4S2 and a molecular weight of 496.70 g/mol. Its IUPAC name is N-[2-(3-ethyl-N-[N-[2-(methanesulfonamido)ethyl]-3-propylanilino]anilino)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3-ethyl-N-[N-[2-(methanesulfonamido)ethyl]-3-propylanilino]anilino)ethyl]methanesulfonamide
PubChem CID57227879
Molecular FormulaC23H36N4O4S2
Molecular Weight496.70 g/mol
Exact Mass496.22
IUPAC NameN-[2-(3-ethyl-N-[N-[2-(methanesulfonamido)ethyl]-3-propylanilino]anilino)ethyl]methanesulfonamide
SMILESCCCc1cccc(N(CCNS(C)(=O)=O)N(CCNS(C)(=O)=O)c2cccc(CC)c2)c1
InChIInChI=1S/C23H36N4O4S2/c1-5-9-21-11-8-13-23(19-21)27(17-15-25-33(4,30)31)26(16-14-24-32(3,28)29)22-12-7-10-20(6-2)18-22/h7-8,10-13,18-19,24-25H,5-6,9,14-17H2,1-4H3
InChIKeyXWDJKOLCVVWPBC-UHFFFAOYSA-N
XLogP2.53
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.70
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-propylphenyl)ethyl]methanesulfonamide
CID 110787811
N-[2-(3-hydroxyphenyl)ethyl]methanesulfonamide
CID 52911550
N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 5156375
N-(3-chlorophenyl)-N-[2-(methanesulfonamido)ethyl]acetamide
CID 113059569
N-[2-[5-ethyl-2-(ethylamino)phenyl]ethyl]methanesulfonamide
CID 23464081
3-propylbenzenesulfonyl fluoride
CID 153373581
N-[2-(methanesulfonamido)ethyl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 113055933
N-[2-(3-propylphenyl)ethyl]propan-1-amine
CID 116545552
N-[2-[N-(1-hydroxybutan-2-yl)anilino]ethyl]methanesulfonamide
CID 111543476
N-[2-(methanesulfonamido)ethyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113061471
N-[3-[ethyl-[(3-methylphenyl)methyl]amino]propyl]methanesulfonamide
CID 47077958
2-(3-ethylphenyl)-N,N-dimethylethanamine
CID 68500116

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-N-[N-[2-(methanesulfonamido)ethyl]-3-propylanilino]anilino)ethyl]methanesulfonamide?
The IUPAC name of N-[2-(3-ethyl-N-[N-[2-(methanesulfonamido)ethyl]-3-propylanilino]anilino)ethyl]methanesulfonamide (CID 57227879) is N-[2-(3-ethyl-N-[N-[2-(methanesulfonamido)ethyl]-3-propylanilino]anilino)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(3-ethyl-N-[N-[2-(methanesulfonamido)ethyl]-3-propylanilino]anilino)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(3-ethyl-N-[N-[2-(methanesulfonamido)ethyl]-3-propylanilino]anilino)ethyl]methanesulfonamide is CCCc1cccc(N(CCNS(C)(=O)=O)N(CCNS(C)(=O)=O)c2cccc(CC)c2)c1.
What is the InChIKey of N-[2-(3-ethyl-N-[N-[2-(methanesulfonamido)ethyl]-3-propylanilino]anilino)ethyl]methanesulfonamide?
The InChIKey is XWDJKOLCVVWPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4S2/c1-5-9-21-11-8-13-23(19-21)27(17-15-25-33(4,30)31)26(16-14-24-32(3,28)29)22-12-7-10-20(6-2)18-22/h7-8,10-13,18-19,24-25H,5-6,9,14-17H2,1-4H3.
What are the key properties of N-[2-(3-ethyl-N-[N-[2-(methanesulfonamido)ethyl]-3-propylanilino]anilino)ethyl]methanesulfonamide?
N-[2-(3-ethyl-N-[N-[2-(methanesulfonamido)ethyl]-3-propylanilino]anilino)ethyl]methanesulfonamide has a molecular weight of 496.70 g/mol, XLogP of 2.53, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-N-[N-[2-(methanesulfonamido)ethyl]-3-propylanilino]anilino)ethyl]methanesulfonamide is sourced from PubChem (CID 57227879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).