(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide

C29H32Cl3N3O4S — CID 100511899

IUPAC(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-5-15-33-29(37)21(4)34(17-24-25(30)7-6-8-26(24)31)28(36)18-35(22-12-11-20(3)27(32)16-22)40(38,39)23-13-9-19(2)10-14-23/h6-14,16,21H,5,15,17-18H2,1-4H3,(H,33,37)/t21-/m0/s1
InChIKeyVVDIPTPBCMNXEX-NRFANRHFSA-N
MW625.02 g/mol
LogP6.40
Rot. Bonds11

About (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide

(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100511899) has the molecular formula C29H32Cl3N3O4S and a molecular weight of 625.02 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID100511899
Molecular FormulaC29H32Cl3N3O4S
Molecular Weight625.02 g/mol
Exact Mass623.12
IUPAC Name(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-5-15-33-29(37)21(4)34(17-24-25(30)7-6-8-26(24)31)28(36)18-35(22-12-11-20(3)27(32)16-22)40(38,39)23-13-9-19(2)10-14-23/h6-14,16,21H,5,15,17-18H2,1-4H3,(H,33,37)/t21-/m0/s1
InChIKeyVVDIPTPBCMNXEX-NRFANRHFSA-N
XLogP6.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100511524
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125045466
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132697997
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132692434
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 125050106
2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132695960
2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132697142
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100513918
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
CID 100511666
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132754756
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100597629
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100597943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 100511899) is (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is VVDIPTPBCMNXEX-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32Cl3N3O4S/c1-5-15-33-29(37)21(4)34(17-24-25(30)7-6-8-26(24)31)28(36)18-35(22-12-11-20(3)27(32)16-22)40(38,39)23-13-9-19(2)10-14-23/h6-14,16,21H,5,15,17-18H2,1-4H3,(H,33,37)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 625.02 g/mol, XLogP of 6.40, 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-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100511899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).