2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide

C27H29BrN4O6S — CID 132638693

IUPAC2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29BrN4O6S/c1-3-15-29-27(34)20(2)30(18-21-9-7-10-22(28)16-21)26(33)19-31(23-11-8-12-24(17-23)32(35)36)39(37,38)25-13-5-4-6-14-25/h4-14,16-17,20H,3,15,18-19H2,1-2H3,(H,29,34)
InChIKeyCVHKCRCWYCEEET-UHFFFAOYSA-N
MW617.52 g/mol
LogP4.50
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132638693) has the molecular formula C27H29BrN4O6S and a molecular weight of 617.52 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132638693
Molecular FormulaC27H29BrN4O6S
Molecular Weight617.52 g/mol
Exact Mass616.10
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29BrN4O6S/c1-3-15-29-27(34)20(2)30(18-21-9-7-10-22(28)16-21)26(33)19-31(23-11-8-12-24(17-23)32(35)36)39(37,38)25-13-5-4-6-14-25/h4-14,16-17,20H,3,15,18-19H2,1-2H3,(H,29,34)
InChIKeyCVHKCRCWYCEEET-UHFFFAOYSA-N
XLogP4.50
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.52
LogP ≤ 54.50
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

2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132688366
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
(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
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100565778
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125070159
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
CID 132746261
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132642344
2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132640915
2-[(3-bromophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132635722
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132635729

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide (CID 132638693) is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is CVHKCRCWYCEEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O6S/c1-3-15-29-27(34)20(2)30(18-21-9-7-10-22(28)16-21)26(33)19-31(23-11-8-12-24(17-23)32(35)36)39(37,38)25-13-5-4-6-14-25/h4-14,16-17,20H,3,15,18-19H2,1-2H3,(H,29,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 617.52 g/mol, XLogP of 4.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132638693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).