2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C31H29ClIN3O4S — CID 132647043

IUPAC2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H29ClIN3O4S/c1-34-31(38)29(20-23-9-4-2-5-10-23)35(21-24-11-8-12-25(32)19-24)30(37)22-36(27-17-15-26(33)16-18-27)41(39,40)28-13-6-3-7-14-28/h2-19,29H,20-22H2,1H3,(H,34,38)
InChIKeyDECONUPGSZANHI-UHFFFAOYSA-N
MW702.01 g/mol
LogP5.53
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132647043) has the molecular formula C31H29ClIN3O4S and a molecular weight of 702.01 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132647043
Molecular FormulaC31H29ClIN3O4S
Molecular Weight702.01 g/mol
Exact Mass701.06
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H29ClIN3O4S/c1-34-31(38)29(20-23-9-4-2-5-10-23)35(21-24-11-8-12-25(32)19-24)30(37)22-36(27-17-15-26(33)16-18-27)41(39,40)28-13-6-3-7-14-28/h2-19,29H,20-22H2,1H3,(H,34,38)
InChIKeyDECONUPGSZANHI-UHFFFAOYSA-N
XLogP5.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.01
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100701118
(2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100679145
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133219652
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100702138
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100702271
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100701473
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100703177
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100702507
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 100656155
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125068689
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132643912
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132633715

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132647043) is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is DECONUPGSZANHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClIN3O4S/c1-34-31(38)29(20-23-9-4-2-5-10-23)35(21-24-11-8-12-25(32)19-24)30(37)22-36(27-17-15-26(33)16-18-27)41(39,40)28-13-6-3-7-14-28/h2-19,29H,20-22H2,1H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 702.01 g/mol, XLogP of 5.53, 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)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132647043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).