(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide

C27H28Cl2N4O6S — CID 100504518

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28Cl2N4O6S/c1-3-15-30-27(35)19(2)31(17-20-9-14-24(28)25(29)16-20)26(34)18-32(21-10-12-22(13-11-21)33(36)37)40(38,39)23-7-5-4-6-8-23/h4-14,16,19H,3,15,17-18H2,1-2H3,(H,30,35)/t19-/m1/s1
InChIKeyOPZOEKNGCLLVSJ-LJQANCHMSA-N
MW607.52 g/mol
LogP5.04
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100504518) has the molecular formula C27H28Cl2N4O6S and a molecular weight of 607.52 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID100504518
Molecular FormulaC27H28Cl2N4O6S
Molecular Weight607.52 g/mol
Exact Mass606.11
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28Cl2N4O6S/c1-3-15-30-27(35)19(2)31(17-20-9-14-24(28)25(29)16-20)26(34)18-32(21-10-12-22(13-11-21)33(36)37)40(38,39)23-7-5-4-6-8-23/h4-14,16,19H,3,15,17-18H2,1-2H3,(H,30,35)/t19-/m1/s1
InChIKeyOPZOEKNGCLLVSJ-LJQANCHMSA-N
XLogP5.04
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100699622
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132690124
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504033
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504563
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173977
2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132695976
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504021
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125081488
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132692848
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132758636
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100585373
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100505113

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 100504518) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is OPZOEKNGCLLVSJ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28Cl2N4O6S/c1-3-15-30-27(35)19(2)31(17-20-9-14-24(28)25(29)16-20)26(34)18-32(21-10-12-22(13-11-21)33(36)37)40(38,39)23-7-5-4-6-8-23/h4-14,16,19H,3,15,17-18H2,1-2H3,(H,30,35)/t19-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 607.52 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100504518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).