3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

C38H44N4O5S — CID 10233467

IUPAC3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCC(=O)NCCCN3CCCC3=O)cc2)cc1
InChIInChI=1S/C38H44N4O5S/c1-29-35(40-48(2,45)46)11-6-12-36(29)42(27-31-9-4-3-5-10-31)28-32-16-21-34(22-17-32)47-33-19-14-30(15-20-33)18-23-37(43)39-24-8-26-41-25-7-13-38(41)44/h3-6,9-12,14-17,19-22,40H,7-8,13,18,23-28H2,1-2H3,(H,39,43)
InChIKeyVUZQHKWWSHTFON-UHFFFAOYSA-N
MW668.86 g/mol
LogP6.43
Rot. Bonds16

About 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide (PubChem CID 10233467) has the molecular formula C38H44N4O5S and a molecular weight of 668.86 g/mol. Its IUPAC name is 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
PubChem CID10233467
Molecular FormulaC38H44N4O5S
Molecular Weight668.86 g/mol
Exact Mass668.30
IUPAC Name3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCC(=O)NCCCN3CCCC3=O)cc2)cc1
InChIInChI=1S/C38H44N4O5S/c1-29-35(40-48(2,45)46)11-6-12-36(29)42(27-31-9-4-3-5-10-31)28-32-16-21-34(22-17-32)47-33-19-14-30(15-20-33)18-23-37(43)39-24-8-26-41-25-7-13-38(41)44/h3-6,9-12,14-17,19-22,40H,7-8,13,18,23-28H2,1-2H3,(H,39,43)
InChIKeyVUZQHKWWSHTFON-UHFFFAOYSA-N
XLogP6.43
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.86
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-{4-[3-(4-{[Benzyl(3-methanesulfonamido-2-methylphenyl)amino]methyl}phenoxy)phenoxy]butanamido}butanoic acid
CID 10372181
N-{2-[3-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenoxy]-ethyl}-acetamide
CID 18511910
3-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)propanoic Acid
CID 18511931
3-[3-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenyl]-propionic acid
CID 18512049
4-{4-[4-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenoxy]-butyrylamino}-butyric acid
CID 18512130
N-[3-(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)propyl]acetamide
CID 18512158
4-{[4-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxyl}phenyl)butanoyl]amino}butanoic Acid
CID 18512162
3-[4-(4-{[(2,4-Difluoro-benzyl)-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenyl]-propionic acid
CID 18512171
4-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)butanoic Acid
CID 18512213
{4-[4-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenyl]-butyrylamino}-acetic acid
CID 18512366
N-[4-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)butanoyl]-beta-alanine
CID 18512380
N-{3-[Benzyl-(4-phenoxy-benzyl)-amino]-2-methyl-phenyl}-methanesulfonamide
CID 18512392

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide?
The IUPAC name of 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide (CID 10233467) is 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide.
What is the SMILES notation for 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide?
The canonical SMILES for 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCC(=O)NCCCN3CCCC3=O)cc2)cc1.
What is the InChIKey of 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide?
The InChIKey is VUZQHKWWSHTFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O5S/c1-29-35(40-48(2,45)46)11-6-12-36(29)42(27-31-9-4-3-5-10-31)28-32-16-21-34(22-17-32)47-33-19-14-30(15-20-33)18-23-37(43)39-24-8-26-41-25-7-13-38(41)44/h3-6,9-12,14-17,19-22,40H,7-8,13,18,23-28H2,1-2H3,(H,39,43).
What are the key properties of 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide?
3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide has a molecular weight of 668.86 g/mol, XLogP of 6.43, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide is sourced from PubChem (CID 10233467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).