N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide

C21H25ClN4O3S — CID 56836456

IUPACN-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cccc(Cl)c3)c2)cn1
InChIInChI=1S/C21H25ClN4O3S/c1-26-15-21(14-24-26)30(27,28)25-8-9-29-20-7-3-5-17(12-20)18(13-23)10-16-4-2-6-19(22)11-16/h2-7,11-12,14-15,18,25H,8-10,13,23H2,1H3
InChIKeyVGYSKYKJEAUUFY-UHFFFAOYSA-N
MW448.98 g/mol
LogP2.72
Rot. Bonds10

About N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide

N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 56836456) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID56836456
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC NameN-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cccc(Cl)c3)c2)cn1
InChIInChI=1S/C21H25ClN4O3S/c1-26-15-21(14-24-26)30(27,28)25-8-9-29-20-7-3-5-17(12-20)18(13-23)10-16-4-2-6-19(22)11-16/h2-7,11-12,14-15,18,25H,8-10,13,23H2,1H3
InChIKeyVGYSKYKJEAUUFY-UHFFFAOYSA-N
XLogP2.72
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (CID 56836456) is N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cccc(Cl)c3)c2)cn1.
What is the InChIKey of N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is VGYSKYKJEAUUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3S/c1-26-15-21(14-24-26)30(27,28)25-8-9-29-20-7-3-5-17(12-20)18(13-23)10-16-4-2-6-19(22)11-16/h2-7,11-12,14-15,18,25H,8-10,13,23H2,1H3.
What are the key properties of N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 448.98 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 56836456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).