N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline

C16H21N5O5S — CID 75455191

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESCc1nn(C)cc1CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C16H21N5O5S/c1-12-13(11-19(2)18-12)10-17-15-4-3-14(21(22)23)9-16(15)27(24,25)20-5-7-26-8-6-20/h3-4,9,11,17H,5-8,10H2,1-2H3
InChIKeyPWDOOELYHMAMMT-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.27
Rot. Bonds6

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline (PubChem CID 75455191) has the molecular formula C16H21N5O5S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
PubChem CID75455191
Molecular FormulaC16H21N5O5S
Molecular Weight395.44 g/mol
Exact Mass395.13
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESCc1nn(C)cc1CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C16H21N5O5S/c1-12-13(11-19(2)18-12)10-17-15-4-3-14(21(22)23)9-16(15)27(24,25)20-5-7-26-8-6-20/h3-4,9,11,17H,5-8,10H2,1-2H3
InChIKeyPWDOOELYHMAMMT-UHFFFAOYSA-N
XLogP1.27
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 115990549
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18190437
N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 71923730
N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 133412806
2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline
CID 3135567
N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 46797878
N-[1-(5-methylfuran-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 43025711
2,2,6,6-tetramethyl-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidin-4-amine
CID 18144600
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
N-(1,3-diphenylpropan-2-ylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 4073107
N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386671

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline (CID 75455191) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline is Cc1nn(C)cc1CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The InChIKey is PWDOOELYHMAMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5S/c1-12-13(11-19(2)18-12)10-17-15-4-3-14(21(22)23)9-16(15)27(24,25)20-5-7-26-8-6-20/h3-4,9,11,17H,5-8,10H2,1-2H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline has a molecular weight of 395.44 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline is sourced from PubChem (CID 75455191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).