N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

C27H36IN3O4S — CID 132639961

IUPACN-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C27H36IN3O4S/c1-3-25(27(33)29-23-12-8-5-9-13-23)30(19-18-21-10-6-4-7-11-21)26(32)20-31(36(2,34)35)24-16-14-22(28)15-17-24/h4,6-7,10-11,14-17,23,25H,3,5,8-9,12-13,18-20H2,1-2H3,(H,29,33)
InChIKeyIGWJJBUFFSUXMH-UHFFFAOYSA-N
MW625.57 g/mol
LogP4.36
Rot. Bonds11

About N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132639961) has the molecular formula C27H36IN3O4S and a molecular weight of 625.57 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132639961
Molecular FormulaC27H36IN3O4S
Molecular Weight625.57 g/mol
Exact Mass625.15
IUPAC NameN-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C27H36IN3O4S/c1-3-25(27(33)29-23-12-8-5-9-13-23)30(19-18-21-10-6-4-7-11-21)26(32)20-31(36(2,34)35)24-16-14-22(28)15-17-24/h4,6-7,10-11,14-17,23,25H,3,5,8-9,12-13,18-20H2,1-2H3,(H,29,33)
InChIKeyIGWJJBUFFSUXMH-UHFFFAOYSA-N
XLogP4.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.57
LogP ≤ 54.36
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

N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132637530
N-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132621212
N-cyclopentyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132621568
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132625810
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100605588
(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100604433
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132624237
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125071085
2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132617494
(2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100518262
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132625901
N-cyclohexyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132621175

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (CID 132639961) is N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is CCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O.
What is the InChIKey of N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is IGWJJBUFFSUXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36IN3O4S/c1-3-25(27(33)29-23-12-8-5-9-13-23)30(19-18-21-10-6-4-7-11-21)26(32)20-31(36(2,34)35)24-16-14-22(28)15-17-24/h4,6-7,10-11,14-17,23,25H,3,5,8-9,12-13,18-20H2,1-2H3,(H,29,33).
What are the key properties of N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 625.57 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132639961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).