(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide

C23H29BrClN3O4S — CID 100566220

IUPAC(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C23H29BrClN3O4S/c1-4-13-26-23(30)21(5-2)27(15-17-9-6-7-12-20(17)25)22(29)16-28(33(3,31)32)19-11-8-10-18(24)14-19/h6-12,14,21H,4-5,13,15-16H2,1-3H3,(H,26,30)/t21-/m0/s1
InChIKeyHBVSDUGUMICOPI-NRFANRHFSA-N
MW558.93 g/mol
LogP4.20
Rot. Bonds11

About (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100566220) has the molecular formula C23H29BrClN3O4S and a molecular weight of 558.93 g/mol. Its IUPAC name is (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100566220
Molecular FormulaC23H29BrClN3O4S
Molecular Weight558.93 g/mol
Exact Mass557.08
IUPAC Name(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C23H29BrClN3O4S/c1-4-13-26-23(30)21(5-2)27(15-17-9-6-7-12-20(17)25)22(29)16-28(33(3,31)32)19-11-8-10-18(24)14-19/h6-12,14,21H,4-5,13,15-16H2,1-3H3,(H,26,30)/t21-/m0/s1
InChIKeyHBVSDUGUMICOPI-NRFANRHFSA-N
XLogP4.20
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.93
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564607
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132689684
2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132683806
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100592244
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573080
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100567684
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132684393
(2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100566431
(2S)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100566412
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132692730
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100566718
(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100585892

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide (CID 100566220) is (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is HBVSDUGUMICOPI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29BrClN3O4S/c1-4-13-26-23(30)21(5-2)27(15-17-9-6-7-12-20(17)25)22(29)16-28(33(3,31)32)19-11-8-10-18(24)14-19/h6-12,14,21H,4-5,13,15-16H2,1-3H3,(H,26,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 558.93 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100566220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).