2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide

C32H42BrN3O4S — CID 132642772

IUPAC2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C32H42BrN3O4S/c1-4-13-34-31(38)22(2)35(20-23-5-9-28(33)10-6-23)30(37)21-36(41(3,39)40)29-11-7-27(8-12-29)32-17-24-14-25(18-32)16-26(15-24)19-32/h5-12,22,24-26H,4,13-21H2,1-3H3,(H,34,38)
InChIKeyVFJNWNMXSXNJAI-UHFFFAOYSA-N
MW644.68 g/mol
LogP5.63
Rot. Bonds11

About 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide

2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132642772) has the molecular formula C32H42BrN3O4S and a molecular weight of 644.68 g/mol. Its IUPAC name is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132642772
Molecular FormulaC32H42BrN3O4S
Molecular Weight644.68 g/mol
Exact Mass643.21
IUPAC Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C32H42BrN3O4S/c1-4-13-34-31(38)22(2)35(20-23-5-9-28(33)10-6-23)30(37)21-36(41(3,39)40)29-11-7-27(8-12-29)32-17-24-14-25(18-32)16-26(15-24)19-32/h5-12,22,24-26H,4,13-21H2,1-3H3,(H,34,38)
InChIKeyVFJNWNMXSXNJAI-UHFFFAOYSA-N
XLogP5.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.68
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526866
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526874
2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132624981
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100520250
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100574541
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100643542
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100571759
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
CID 100519717
2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132624979
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132639139
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132749735
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
CID 132634137

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide (CID 132642772) is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is VFJNWNMXSXNJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42BrN3O4S/c1-4-13-34-31(38)22(2)35(20-23-5-9-28(33)10-6-23)30(37)21-36(41(3,39)40)29-11-7-27(8-12-29)32-17-24-14-25(18-32)16-26(15-24)19-32/h5-12,22,24-26H,4,13-21H2,1-3H3,(H,34,38).
What are the key properties of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 644.68 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132642772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).