N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide

C26H40N4O3S — CID 59826213

IUPACN-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide
SMILESCCN(CC)CCOc1ccc(NS(=O)(=O)c2cccc(CN3CCN(C(C)C)CC3)c2)cc1
InChIInChI=1S/C26H40N4O3S/c1-5-28(6-2)18-19-33-25-12-10-24(11-13-25)27-34(31,32)26-9-7-8-23(20-26)21-29-14-16-30(17-15-29)22(3)4/h7-13,20,22,27H,5-6,14-19,21H2,1-4H3
InChIKeyGXEQMMXHOKQYDG-UHFFFAOYSA-N
MW488.70 g/mol
LogP3.73
Rot. Bonds12

About N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide

N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide (PubChem CID 59826213) has the molecular formula C26H40N4O3S and a molecular weight of 488.70 g/mol. Its IUPAC name is N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide
PubChem CID59826213
Molecular FormulaC26H40N4O3S
Molecular Weight488.70 g/mol
Exact Mass488.28
IUPAC NameN-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide
SMILESCCN(CC)CCOc1ccc(NS(=O)(=O)c2cccc(CN3CCN(C(C)C)CC3)c2)cc1
InChIInChI=1S/C26H40N4O3S/c1-5-28(6-2)18-19-33-25-12-10-24(11-13-25)27-34(31,32)26-9-7-8-23(20-26)21-29-14-16-30(17-15-29)22(3)4/h7-13,20,22,27H,5-6,14-19,21H2,1-4H3
InChIKeyGXEQMMXHOKQYDG-UHFFFAOYSA-N
XLogP3.73
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.70
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(piperidin-1-ylmethyl)benzenesulfonamide
CID 59826267
N-benzyl-3-(diethylaminomethyl)-N-methylbenzenesulfonamide;N-benzyl-N-methyl-3-[(2-morpholin-4-ylethylamino)methyl]benzenesulfonamide;N-benzyl-N-methyl-3-[(3-morpholin-4-ylpropylamino)methyl]benzenesulfonamide;N,N-bis(2-methoxyethyl)-3-[(3-morpholin-4-ylpropylamino)methyl]benzenesulfonamide;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide
CID 159648316
4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane
CID 145471477
4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline
CID 145471478
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-formylbenzenesulfonamide
CID 59826254
5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 25017650
N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62433615
4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]benzenesulfonamide
CID 169370271
4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline
CID 145471234
N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 52598273
1-[(3-methoxyphenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
CID 17366637
3-methyl-N-[3-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
CID 91650297

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide?
The IUPAC name of N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide (CID 59826213) is N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide is CCN(CC)CCOc1ccc(NS(=O)(=O)c2cccc(CN3CCN(C(C)C)CC3)c2)cc1.
What is the InChIKey of N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide?
The InChIKey is GXEQMMXHOKQYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O3S/c1-5-28(6-2)18-19-33-25-12-10-24(11-13-25)27-34(31,32)26-9-7-8-23(20-26)21-29-14-16-30(17-15-29)22(3)4/h7-13,20,22,27H,5-6,14-19,21H2,1-4H3.
What are the key properties of N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide?
N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide has a molecular weight of 488.70 g/mol, XLogP of 3.73, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 59826213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).