2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C34H34Cl2FN3O4S — CID 133263491

IUPAC2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34Cl2FN3O4S/c1-34(2,3)38-33(42)31(20-24-10-6-4-7-11-24)39(22-25-14-17-27(37)18-15-25)32(41)23-40(30-21-26(35)16-19-29(30)36)45(43,44)28-12-8-5-9-13-28/h4-19,21,31H,20,22-23H2,1-3H3,(H,38,42)
InChIKeyNNSNQMHECHJHSR-UHFFFAOYSA-N
MW670.63 g/mol
LogP6.88
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133263491) has the molecular formula C34H34Cl2FN3O4S and a molecular weight of 670.63 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133263491
Molecular FormulaC34H34Cl2FN3O4S
Molecular Weight670.63 g/mol
Exact Mass669.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34Cl2FN3O4S/c1-34(2,3)38-33(42)31(20-24-10-6-4-7-11-24)39(22-25-14-17-27(37)18-15-25)32(41)23-40(30-21-26(35)16-19-29(30)36)45(43,44)28-12-8-5-9-13-28/h4-19,21,31H,20,22-23H2,1-3H3,(H,38,42)
InChIKeyNNSNQMHECHJHSR-UHFFFAOYSA-N
XLogP6.88
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.63
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132752055
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133148002
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-tert-butylbutanamide
CID 132748265
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147005
N-tert-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193789
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133148341
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125083863
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 132637449
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125101294
N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147585
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125105049
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193915

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133263491) is 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is NNSNQMHECHJHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2FN3O4S/c1-34(2,3)38-33(42)31(20-24-10-6-4-7-11-24)39(22-25-14-17-27(37)18-15-25)32(41)23-40(30-21-26(35)16-19-29(30)36)45(43,44)28-12-8-5-9-13-28/h4-19,21,31H,20,22-23H2,1-3H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 670.63 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133263491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).