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

C27H28Cl2N4O6S — CID 100511166

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28Cl2N4O6S/c1-3-15-30-27(35)19(2)31(17-23-24(28)13-8-14-25(23)29)26(34)18-32(20-9-7-10-21(16-20)33(36)37)40(38,39)22-11-5-4-6-12-22/h4-14,16,19H,3,15,17-18H2,1-2H3,(H,30,35)/t19-/m0/s1
InChIKeyCJQMEXWUWVVZOG-IBGZPJMESA-N
MW607.52 g/mol
LogP5.04
Rot. Bonds12

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

(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100511166) has the molecular formula C27H28Cl2N4O6S and a molecular weight of 607.52 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID100511166
Molecular FormulaC27H28Cl2N4O6S
Molecular Weight607.52 g/mol
Exact Mass606.11
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28Cl2N4O6S/c1-3-15-30-27(35)19(2)31(17-23-24(28)13-8-14-25(23)29)26(34)18-32(20-9-7-10-21(16-20)33(36)37)40(38,39)22-11-5-4-6-12-22/h4-14,16,19H,3,15,17-18H2,1-2H3,(H,30,35)/t19-/m0/s1
InChIKeyCJQMEXWUWVVZOG-IBGZPJMESA-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)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100511160
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100597722
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100592709
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207402
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132688366
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132638693
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100565066
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-ethylpropanamide
CID 132683815
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100524325
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100513773
(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100510889
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132692434

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 100511166) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is CJQMEXWUWVVZOG-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28Cl2N4O6S/c1-3-15-30-27(35)19(2)31(17-23-24(28)13-8-14-25(23)29)26(34)18-32(20-9-7-10-21(16-20)33(36)37)40(38,39)22-11-5-4-6-12-22/h4-14,16,19H,3,15,17-18H2,1-2H3,(H,30,35)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-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 (2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100511166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).