N-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide

C28H35N3O4S — CID 44968275

IUPACN-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide
SMILESCOc1ccc(CN(CCNC(=O)c2cccc(CNS(=O)(=O)c3ccc(C)cc3)c2)C(C)C)cc1
InChIInChI=1S/C28H35N3O4S/c1-21(2)31(20-23-10-12-26(35-4)13-11-23)17-16-29-28(32)25-7-5-6-24(18-25)19-30-36(33,34)27-14-8-22(3)9-15-27/h5-15,18,21,30H,16-17,19-20H2,1-4H3,(H,29,32)
InChIKeyNZANAUYJLTXYOD-UHFFFAOYSA-N
MW509.67 g/mol
LogP4.12
Rot. Bonds12

About N-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide

N-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide (PubChem CID 44968275) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is N-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide
PubChem CID44968275
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC NameN-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide
SMILESCOc1ccc(CN(CCNC(=O)c2cccc(CNS(=O)(=O)c3ccc(C)cc3)c2)C(C)C)cc1
InChIInChI=1S/C28H35N3O4S/c1-21(2)31(20-23-10-12-26(35-4)13-11-23)17-16-29-28(32)25-7-5-6-24(18-25)19-30-36(33,34)27-14-8-22(3)9-15-27/h5-15,18,21,30H,16-17,19-20H2,1-4H3,(H,29,32)
InChIKeyNZANAUYJLTXYOD-UHFFFAOYSA-N
XLogP4.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 3342390
N-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide
CID 45115588
N-[2-[benzyl(methyl)amino]ethyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 20854214
4-[(4-methoxyphenyl)methylsulfamoyl]-N-(3-methylbutyl)benzamide
CID 109060824
N-[2-(4-methoxyphenyl)ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 41448889
4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 20854193
3-methoxy-N-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 110602541
N-(2-methoxyethyl)-3-[(3-methylphenyl)methylsulfamoyl]benzamide
CID 109063623
N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide
CID 46371796
N-[2-(4-methoxyphenoxy)ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 24504263
N-(3-methoxypropyl)-4-[(4-methylphenyl)methylsulfamoyl]benzamide
CID 109059815
4-[(3-methylphenyl)methylsulfamoyl]-N-propylbenzamide
CID 109057844

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide?
The IUPAC name of N-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide (CID 44968275) is N-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide.
What is the SMILES notation for N-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide?
The canonical SMILES for N-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide is COc1ccc(CN(CCNC(=O)c2cccc(CNS(=O)(=O)c3ccc(C)cc3)c2)C(C)C)cc1.
What is the InChIKey of N-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide?
The InChIKey is NZANAUYJLTXYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-21(2)31(20-23-10-12-26(35-4)13-11-23)17-16-29-28(32)25-7-5-6-24(18-25)19-30-36(33,34)27-14-8-22(3)9-15-27/h5-15,18,21,30H,16-17,19-20H2,1-4H3,(H,29,32).
What are the key properties of N-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide?
N-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide has a molecular weight of 509.67 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide is sourced from PubChem (CID 44968275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).