2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide

C22H27BrN2O3S — CID 132944535

IUPAC2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C22H27BrN2O3S/c1-4-20(22(27)24-2)25(13-16-7-11-19(28-3)12-8-16)21(26)15-29-14-17-5-9-18(23)10-6-17/h5-12,20H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyRRLZSJBGOVLZET-UHFFFAOYSA-N
MW479.44 g/mol
LogP4.24
Rot. Bonds10

About 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide

2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132944535) has the molecular formula C22H27BrN2O3S and a molecular weight of 479.44 g/mol. Its IUPAC name is 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132944535
Molecular FormulaC22H27BrN2O3S
Molecular Weight479.44 g/mol
Exact Mass478.09
IUPAC Name2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C22H27BrN2O3S/c1-4-20(22(27)24-2)25(13-16-7-11-19(28-3)12-8-16)21(26)15-29-14-17-5-9-18(23)10-6-17/h5-12,20H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyRRLZSJBGOVLZET-UHFFFAOYSA-N
XLogP4.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100613268
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132727478
2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132661305
N-ethyl-2-[(4-methoxyphenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132673242
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100557337
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100610445
N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132669600
2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132616673
2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132618451
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132671892
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571339
2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173248

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide (CID 132944535) is 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is RRLZSJBGOVLZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3S/c1-4-20(22(27)24-2)25(13-16-7-11-19(28-3)12-8-16)21(26)15-29-14-17-5-9-18(23)10-6-17/h5-12,20H,4,13-15H2,1-3H3,(H,24,27).
What are the key properties of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 479.44 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132944535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).