N-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide

C30H39N3O3S — CID 45115588

IUPACN-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide
SMILESCC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1)Cc1ccccc1
InChIInChI=1S/C30H39N3O3S/c1-23(2)33(22-25-9-7-6-8-10-25)20-19-31-29(34)26-13-11-24(12-14-26)21-32-37(35,36)28-17-15-27(16-18-28)30(3,4)5/h6-18,23,32H,19-22H2,1-5H3,(H,31,34)
InChIKeyIZKPDLACVBPOLR-UHFFFAOYSA-N
MW521.73 g/mol
LogP5.10
Rot. Bonds11

About N-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide

N-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide (PubChem CID 45115588) has the molecular formula C30H39N3O3S and a molecular weight of 521.73 g/mol. Its IUPAC name is N-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide
PubChem CID45115588
Molecular FormulaC30H39N3O3S
Molecular Weight521.73 g/mol
Exact Mass521.27
IUPAC NameN-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide
SMILESCC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1)Cc1ccccc1
InChIInChI=1S/C30H39N3O3S/c1-23(2)33(22-25-9-7-6-8-10-25)20-19-31-29(34)26-13-11-24(12-14-26)21-32-37(35,36)28-17-15-27(16-18-28)30(3,4)5/h6-18,23,32H,19-22H2,1-5H3,(H,31,34)
InChIKeyIZKPDLACVBPOLR-UHFFFAOYSA-N
XLogP5.10
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.73
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 3342390
4-(benzenesulfonamidomethyl)-N-[2-(dibenzylamino)ethyl]benzamide
CID 44665683
N-[2-[benzyl(methyl)amino]ethyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 20854214
N-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 44968275
4-[4-(benzylsulfamoyl)phenyl]-N-(2-methylpropyl)benzamide
CID 20973707
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 1300203
N-benzyl-4-(2-methylpropylsulfamoyl)benzamide
CID 109058915
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-methoxybenzamide
CID 17439202
N-benzyl-4-[[(4-bromophenyl)sulfonylamino]methyl]benzamide
CID 15990884
4-(benzylsulfamoyl)-N-prop-2-enylbenzamide
CID 109058425
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1179288
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 55854236

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide?
The IUPAC name of N-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide (CID 45115588) is N-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide.
What is the SMILES notation for N-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide?
The canonical SMILES for N-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide is CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1)Cc1ccccc1.
What is the InChIKey of N-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide?
The InChIKey is IZKPDLACVBPOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3S/c1-23(2)33(22-25-9-7-6-8-10-25)20-19-31-29(34)26-13-11-24(12-14-26)21-32-37(35,36)28-17-15-27(16-18-28)30(3,4)5/h6-18,23,32H,19-22H2,1-5H3,(H,31,34).
What are the key properties of N-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide?
N-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide has a molecular weight of 521.73 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide is sourced from PubChem (CID 45115588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).