(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide

C28H30BrCl2N3O4S — CID 100566635

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30BrCl2N3O4S/c1-3-4-16-32-28(36)20(2)33(18-21-10-8-11-22(29)17-21)26(35)19-34(25-15-9-14-24(30)27(25)31)39(37,38)23-12-6-5-7-13-23/h5-15,17,20H,3-4,16,18-19H2,1-2H3,(H,32,36)/t20-/m0/s1
InChIKeySHDXJIWRYVCAIP-FQEVSTJZSA-N
MW655.44 g/mol
LogP6.28
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 100566635) has the molecular formula C28H30BrCl2N3O4S and a molecular weight of 655.44 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
PubChem CID100566635
Molecular FormulaC28H30BrCl2N3O4S
Molecular Weight655.44 g/mol
Exact Mass653.05
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30BrCl2N3O4S/c1-3-4-16-32-28(36)20(2)33(18-21-10-8-11-22(29)17-21)26(35)19-34(25-15-9-14-24(30)27(25)31)39(37,38)23-12-6-5-7-13-23/h5-15,17,20H,3-4,16,18-19H2,1-2H3,(H,32,36)/t20-/m0/s1
InChIKeySHDXJIWRYVCAIP-FQEVSTJZSA-N
XLogP6.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.44
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100570870
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100566434
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151811
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100566894
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100565802
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100565778
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100566379
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100560912
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-butylpropanamide
CID 100569576
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504591
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132631816
(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100565982

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide (CID 100566635) is (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is SHDXJIWRYVCAIP-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30BrCl2N3O4S/c1-3-4-16-32-28(36)20(2)33(18-21-10-8-11-22(29)17-21)26(35)19-34(25-15-9-14-24(30)27(25)31)39(37,38)23-12-6-5-7-13-23/h5-15,17,20H,3-4,16,18-19H2,1-2H3,(H,32,36)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 655.44 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100566635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).