N-(5-amino-2-methylphenyl)-2-[(3S,5R)-4-(3-isocyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]acetamide

C22H27N5O3S — CID 59036020

IUPACN-(5-amino-2-methylphenyl)-2-[(3S,5R)-4-(3-isocyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]acetamide
SMILES[C-]#[N+]c1cccc(S(=O)(=O)N2[C@H](C)CN(CC(=O)Nc3cc(N)ccc3C)C[C@@H]2C)c1
InChIInChI=1S/C22H27N5O3S/c1-15-8-9-18(23)10-21(15)25-22(28)14-26-12-16(2)27(17(3)13-26)31(29,30)20-7-5-6-19(11-20)24-4/h5-11,16-17H,12-14,23H2,1-3H3,(H,25,28)/t16-,17+
InChIKeyOWMFCDZNJJFXEY-CALCHBBNSA-N
MW441.56 g/mol
LogP2.85
Rot. Bonds5

About N-(5-amino-2-methylphenyl)-2-[(3S,5R)-4-(3-isocyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]acetamide

N-(5-amino-2-methylphenyl)-2-[(3S,5R)-4-(3-isocyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]acetamide (PubChem CID 59036020) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-2-[(3S,5R)-4-(3-isocyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-2-[(3S,5R)-4-(3-isocyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]acetamide
PubChem CID59036020
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-(5-amino-2-methylphenyl)-2-[(3S,5R)-4-(3-isocyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]acetamide
SMILES[C-]#[N+]c1cccc(S(=O)(=O)N2[C@H](C)CN(CC(=O)Nc3cc(N)ccc3C)C[C@@H]2C)c1
InChIInChI=1S/C22H27N5O3S/c1-15-8-9-18(23)10-21(15)25-22(28)14-26-12-16(2)27(17(3)13-26)31(29,30)20-7-5-6-19(11-20)24-4/h5-11,16-17H,12-14,23H2,1-3H3,(H,25,28)/t16-,17+
InChIKeyOWMFCDZNJJFXEY-CALCHBBNSA-N
XLogP2.85
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-2-[(3S,5R)-4-(3-isocyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]acetamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-2-[(3S,5R)-4-(3-isocyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]acetamide (CID 59036020) is N-(5-amino-2-methylphenyl)-2-[(3S,5R)-4-(3-isocyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-2-[(3S,5R)-4-(3-isocyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-2-[(3S,5R)-4-(3-isocyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]acetamide is [C-]#[N+]c1cccc(S(=O)(=O)N2[C@H](C)CN(CC(=O)Nc3cc(N)ccc3C)C[C@@H]2C)c1.
What is the InChIKey of N-(5-amino-2-methylphenyl)-2-[(3S,5R)-4-(3-isocyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]acetamide?
The InChIKey is OWMFCDZNJJFXEY-CALCHBBNSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-15-8-9-18(23)10-21(15)25-22(28)14-26-12-16(2)27(17(3)13-26)31(29,30)20-7-5-6-19(11-20)24-4/h5-11,16-17H,12-14,23H2,1-3H3,(H,25,28)/t16-,17+.
What are the key properties of N-(5-amino-2-methylphenyl)-2-[(3S,5R)-4-(3-isocyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]acetamide?
N-(5-amino-2-methylphenyl)-2-[(3S,5R)-4-(3-isocyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]acetamide has a molecular weight of 441.56 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylphenyl)-2-[(3S,5R)-4-(3-isocyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]acetamide is sourced from PubChem (CID 59036020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).