(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

C30H36BrN3O4S — CID 100544943

IUPAC(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36BrN3O4S/c1-5-19-32-30(36)28(6-2)33(20-24-10-8-7-9-23(24)4)29(35)21-34(26-15-13-25(31)14-16-26)39(37,38)27-17-11-22(3)12-18-27/h7-18,28H,5-6,19-21H2,1-4H3,(H,32,36)/t28-/m0/s1
InChIKeyRJSILSHLERZXNI-NDEPHWFRSA-N
MW614.61 g/mol
LogP5.59
Rot. Bonds12

About (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100544943) has the molecular formula C30H36BrN3O4S and a molecular weight of 614.61 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100544943
Molecular FormulaC30H36BrN3O4S
Molecular Weight614.61 g/mol
Exact Mass613.16
IUPAC Name(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36BrN3O4S/c1-5-19-32-30(36)28(6-2)33(20-24-10-8-7-9-23(24)4)29(35)21-34(26-15-13-25(31)14-16-26)39(37,38)27-17-11-22(3)12-18-27/h7-18,28H,5-6,19-21H2,1-4H3,(H,32,36)/t28-/m0/s1
InChIKeyRJSILSHLERZXNI-NDEPHWFRSA-N
XLogP5.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.61
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100565505
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100544892
2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132695334
(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545015
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100657079
(2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100544668
(2S)-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548594
N-ethyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132683239
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100585195
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100546509
(2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100546809
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132691253

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100544943) is (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is RJSILSHLERZXNI-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H36BrN3O4S/c1-5-19-32-30(36)28(6-2)33(20-24-10-8-7-9-23(24)4)29(35)21-34(26-15-13-25(31)14-16-26)39(37,38)27-17-11-22(3)12-18-27/h7-18,28H,5-6,19-21H2,1-4H3,(H,32,36)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 614.61 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100544943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).