N-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide

C21H23N3O4S — CID 100795448

IUPACN-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1C
InChIInChI=1S/C21H23N3O4S/c1-15-12-18(8-9-19(15)28-3)29(26,27)24(2)13-20(25)23-17-6-4-16(5-7-17)21(14-22)10-11-21/h4-9,12H,10-11,13H2,1-3H3,(H,23,25)
InChIKeyOQDYZAHRZALVFC-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.82
Rot. Bonds7

About N-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide

N-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide (PubChem CID 100795448) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
PubChem CID100795448
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1C
InChIInChI=1S/C21H23N3O4S/c1-15-12-18(8-9-19(15)28-3)29(26,27)24(2)13-20(25)23-17-6-4-16(5-7-17)21(14-22)10-11-21/h4-9,12H,10-11,13H2,1-3H3,(H,23,25)
InChIKeyOQDYZAHRZALVFC-UHFFFAOYSA-N
XLogP2.82
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide
CID 100792366
N-(4-bromophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 5128990
N-(3,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 4548442
2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide
CID 100798613
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)acetamide
CID 1248167
N-(3-chlorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 3600540
N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 100796916
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
CID 6957292
N-tert-butyl-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 3608419
2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 41446708
N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 100797207
2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-phenylacetamide
CID 2993335

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide (CID 100795448) is N-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide is COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1C.
What is the InChIKey of N-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide?
The InChIKey is OQDYZAHRZALVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15-12-18(8-9-19(15)28-3)29(26,27)24(2)13-20(25)23-17-6-4-16(5-7-17)21(14-22)10-11-21/h4-9,12H,10-11,13H2,1-3H3,(H,23,25).
What are the key properties of N-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide?
N-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide has a molecular weight of 413.50 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 100795448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).