(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C31H29BrClN3O4S — CID 100701473

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H29BrClN3O4S/c1-34-31(38)29(19-23-10-4-2-5-11-23)35(21-24-12-8-14-26(33)18-24)30(37)22-36(27-15-9-13-25(32)20-27)41(39,40)28-16-6-3-7-17-28/h2-18,20,29H,19,21-22H2,1H3,(H,34,38)/t29-/m1/s1
InChIKeyAUXWCWXSPPFMKF-GDLZYMKVSA-N
MW655.01 g/mol
LogP5.68
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100701473) has the molecular formula C31H29BrClN3O4S and a molecular weight of 655.01 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100701473
Molecular FormulaC31H29BrClN3O4S
Molecular Weight655.01 g/mol
Exact Mass653.08
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H29BrClN3O4S/c1-34-31(38)29(19-23-10-4-2-5-11-23)35(21-24-12-8-14-26(33)18-24)30(37)22-36(27-15-9-13-25(32)20-27)41(39,40)28-16-6-3-7-17-28/h2-18,20,29H,19,21-22H2,1H3,(H,34,38)/t29-/m1/s1
InChIKeyAUXWCWXSPPFMKF-GDLZYMKVSA-N
XLogP5.68
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.01
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100701118
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100518439
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100702138
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132647043
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249212
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100624533
(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100679000
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132647075
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100702271
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133211941
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132641461
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132644042

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100701473) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is AUXWCWXSPPFMKF-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H29BrClN3O4S/c1-34-31(38)29(19-23-10-4-2-5-11-23)35(21-24-12-8-14-26(33)18-24)30(37)22-36(27-15-9-13-25(32)20-27)41(39,40)28-16-6-3-7-17-28/h2-18,20,29H,19,21-22H2,1H3,(H,34,38)/t29-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 655.01 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100701473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).