(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide

C28H31Br2N3O4S — CID 125078787

IUPAC(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)c2cccc(Br)c2)cc1
InChIInChI=1S/C28H31Br2N3O4S/c1-19(2)31-28(35)21(4)32(17-22-7-5-8-23(29)15-22)27(34)18-33(25-10-6-9-24(30)16-25)38(36,37)26-13-11-20(3)12-14-26/h5-16,19,21H,17-18H2,1-4H3,(H,31,35)/t21-/m1/s1
InChIKeyZZPFQAXKKSEJCD-OAQYLSRUSA-N
MW665.45 g/mol
LogP5.66
Rot. Bonds10

About (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125078787) has the molecular formula C28H31Br2N3O4S and a molecular weight of 665.45 g/mol. Its IUPAC name is (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID125078787
Molecular FormulaC28H31Br2N3O4S
Molecular Weight665.45 g/mol
Exact Mass663.04
IUPAC Name(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)c2cccc(Br)c2)cc1
InChIInChI=1S/C28H31Br2N3O4S/c1-19(2)31-28(35)21(4)32(17-22-7-5-8-23(29)15-22)27(34)18-33(25-10-6-9-24(30)16-25)38(36,37)26-13-11-20(3)12-14-26/h5-16,19,21H,17-18H2,1-4H3,(H,31,35)/t21-/m1/s1
InChIKeyZZPFQAXKKSEJCD-OAQYLSRUSA-N
XLogP5.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.45
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194555
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194541
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125075467
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125078736
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151830
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132695297
2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194625
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125110353
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125110354
(2S)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125078123
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100636330
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125045504

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 125078787) is (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)c2cccc(Br)c2)cc1.
What is the InChIKey of (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is ZZPFQAXKKSEJCD-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31Br2N3O4S/c1-19(2)31-28(35)21(4)32(17-22-7-5-8-23(29)15-22)27(34)18-33(25-10-6-9-24(30)16-25)38(36,37)26-13-11-20(3)12-14-26/h5-16,19,21H,17-18H2,1-4H3,(H,31,35)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 665.45 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125078787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).