(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C29H29Cl3F3N3O4S — CID 100707080

IUPAC(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H29Cl3F3N3O4S/c1-17(2)36-28(40)19(4)37(15-22-24(30)6-5-7-25(22)31)27(39)16-38(43(41,42)21-11-8-18(3)9-12-21)20-10-13-26(32)23(14-20)29(33,34)35/h5-14,17,19H,15-16H2,1-4H3,(H,36,40)/t19-/m0/s1
InChIKeyALHVIVFWAIATKH-IBGZPJMESA-N
MW678.99 g/mol
LogP7.11
Rot. Bonds10

About (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100707080) has the molecular formula C29H29Cl3F3N3O4S and a molecular weight of 678.99 g/mol. Its IUPAC name is (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100707080
Molecular FormulaC29H29Cl3F3N3O4S
Molecular Weight678.99 g/mol
Exact Mass677.09
IUPAC Name(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H29Cl3F3N3O4S/c1-17(2)36-28(40)19(4)37(15-22-24(30)6-5-7-25(22)31)27(39)16-38(43(41,42)21-11-8-18(3)9-12-21)20-10-13-26(32)23(14-20)29(33,34)35/h5-14,17,19H,15-16H2,1-4H3,(H,36,40)/t19-/m0/s1
InChIKeyALHVIVFWAIATKH-IBGZPJMESA-N
XLogP7.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.99
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125045284
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132698533
(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100671767
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132647125
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125045466
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125047221
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100592674
(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685788
(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100693239
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100552609
(2R)-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125045520
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132698310

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100707080) is (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is ALHVIVFWAIATKH-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29Cl3F3N3O4S/c1-17(2)36-28(40)19(4)37(15-22-24(30)6-5-7-25(22)31)27(39)16-38(43(41,42)21-11-8-18(3)9-12-21)20-10-13-26(32)23(14-20)29(33,34)35/h5-14,17,19H,15-16H2,1-4H3,(H,36,40)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 678.99 g/mol, XLogP of 7.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100707080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).