(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide

C28H28Cl2F3N3O4S — CID 100510889

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H28Cl2F3N3O4S/c1-3-15-34-27(38)19(2)35(17-23-24(29)13-8-14-25(23)30)26(37)18-36(41(39,40)22-11-5-4-6-12-22)21-10-7-9-20(16-21)28(31,32)33/h4-14,16,19H,3,15,17-18H2,1-2H3,(H,34,38)/t19-/m0/s1
InChIKeyUPBNEUKUXZPOLS-IBGZPJMESA-N
MW630.52 g/mol
LogP6.15
Rot. Bonds11

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100510889) has the molecular formula C28H28Cl2F3N3O4S and a molecular weight of 630.52 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID100510889
Molecular FormulaC28H28Cl2F3N3O4S
Molecular Weight630.52 g/mol
Exact Mass629.11
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H28Cl2F3N3O4S/c1-3-15-34-27(38)19(2)35(17-23-24(29)13-8-14-25(23)30)26(37)18-36(41(39,40)22-11-5-4-6-12-22)21-10-7-9-20(16-21)28(31,32)33/h4-14,16,19H,3,15,17-18H2,1-2H3,(H,34,38)/t19-/m0/s1
InChIKeyUPBNEUKUXZPOLS-IBGZPJMESA-N
XLogP6.15
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.52
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132696680
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
CID 100511666
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132758006
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100698958
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132756897
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100598331
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100598322
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100513773
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 100551967
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132692434
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100511166
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100511160

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 100510889) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is UPBNEUKUXZPOLS-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28Cl2F3N3O4S/c1-3-15-34-27(38)19(2)35(17-23-24(29)13-8-14-25(23)30)26(37)18-36(41(39,40)22-11-5-4-6-12-22)21-10-7-9-20(16-21)28(31,32)33/h4-14,16,19H,3,15,17-18H2,1-2H3,(H,34,38)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 630.52 g/mol, XLogP of 6.15, 11 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)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100510889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).