N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(3-nitropyrazol-1-yl)ethanesulfonamide

C17H21FN4O5S — CID 134543733

IUPACN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(3-nitropyrazol-1-yl)ethanesulfonamide
SMILESC[C@@H](NS(=O)(=O)CCn1ccc([N+](=O)[O-])n1)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C17H21FN4O5S/c1-12(14-4-5-15(18)16(10-14)27-11-13-2-3-13)20-28(25,26)9-8-21-7-6-17(19-21)22(23)24/h4-7,10,12-13,20H,2-3,8-9,11H2,1H3/t12-/m1/s1
InChIKeyKTOOBJHVSMGLJD-GFCCVEGCSA-N
MW412.44 g/mol
LogP2.40
Rot. Bonds10

About N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(3-nitropyrazol-1-yl)ethanesulfonamide

N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(3-nitropyrazol-1-yl)ethanesulfonamide (PubChem CID 134543733) has the molecular formula C17H21FN4O5S and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(3-nitropyrazol-1-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(3-nitropyrazol-1-yl)ethanesulfonamide
PubChem CID134543733
Molecular FormulaC17H21FN4O5S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC NameN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(3-nitropyrazol-1-yl)ethanesulfonamide
SMILESC[C@@H](NS(=O)(=O)CCn1ccc([N+](=O)[O-])n1)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C17H21FN4O5S/c1-12(14-4-5-15(18)16(10-14)27-11-13-2-3-13)20-28(25,26)9-8-21-7-6-17(19-21)22(23)24/h4-7,10,12-13,20H,2-3,8-9,11H2,1H3/t12-/m1/s1
InChIKeyKTOOBJHVSMGLJD-GFCCVEGCSA-N
XLogP2.40
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(3-nitropyrazol-1-yl)ethanesulfonamide?
The IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(3-nitropyrazol-1-yl)ethanesulfonamide (CID 134543733) is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(3-nitropyrazol-1-yl)ethanesulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(3-nitropyrazol-1-yl)ethanesulfonamide?
The canonical SMILES for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(3-nitropyrazol-1-yl)ethanesulfonamide is C[C@@H](NS(=O)(=O)CCn1ccc([N+](=O)[O-])n1)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(3-nitropyrazol-1-yl)ethanesulfonamide?
The InChIKey is KTOOBJHVSMGLJD-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21FN4O5S/c1-12(14-4-5-15(18)16(10-14)27-11-13-2-3-13)20-28(25,26)9-8-21-7-6-17(19-21)22(23)24/h4-7,10,12-13,20H,2-3,8-9,11H2,1H3/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(3-nitropyrazol-1-yl)ethanesulfonamide?
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(3-nitropyrazol-1-yl)ethanesulfonamide has a molecular weight of 412.44 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(3-nitropyrazol-1-yl)ethanesulfonamide is sourced from PubChem (CID 134543733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).