N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide

C26H40N2O2S — CID 42704638

IUPACN-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide
SMILESCCN(CC)CCCC(C)N(Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H40N2O2S/c1-7-27(8-2)20-12-13-22(3)28(31(29,30)25-14-10-9-11-15-25)21-23-16-18-24(19-17-23)26(4,5)6/h9-11,14-19,22H,7-8,12-13,20-21H2,1-6H3
InChIKeyUOICYMUIGCEASI-UHFFFAOYSA-N
MW444.69 g/mol
LogP5.69
Rot. Bonds11

About N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide

N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide (PubChem CID 42704638) has the molecular formula C26H40N2O2S and a molecular weight of 444.69 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide
PubChem CID42704638
Molecular FormulaC26H40N2O2S
Molecular Weight444.69 g/mol
Exact Mass444.28
IUPAC NameN-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide
SMILESCCN(CC)CCCC(C)N(Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H40N2O2S/c1-7-27(8-2)20-12-13-22(3)28(31(29,30)25-14-10-9-11-15-25)21-23-16-18-24(19-17-23)26(4,5)6/h9-11,14-19,22H,7-8,12-13,20-21H2,1-6H3
InChIKeyUOICYMUIGCEASI-UHFFFAOYSA-N
XLogP5.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-bromo-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide
CID 42695693
N-[5-(diethylamino)pentan-2-yl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzenesulfonamide
CID 4990608
3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea
CID 42704635
N-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
(4S)-4-N,4-N-dibenzyl-1-N,1-N-diethylpentane-1,4-diamine
CID 155935553
N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]decanamide
CID 5115616
N-benzyl-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 58802076
N-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 1432416
4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide
CID 42702170
4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 58129247
N-benzyl-N-ethylbenzenesulfonamide
CID 668950
N-[5-(diethylamino)pentan-2-yl]-4-phenylbenzenesulfonamide
CID 3679423

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide (CID 42704638) is N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide is CCN(CC)CCCC(C)N(Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide?
The InChIKey is UOICYMUIGCEASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2S/c1-7-27(8-2)20-12-13-22(3)28(31(29,30)25-14-10-9-11-15-25)21-23-16-18-24(19-17-23)26(4,5)6/h9-11,14-19,22H,7-8,12-13,20-21H2,1-6H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide?
N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide has a molecular weight of 444.69 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 42704638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).