N-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2-nitrophenyl)methanesulfonamide

C14H18N4O4S — CID 97306348

IUPACN-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2-nitrophenyl)methanesulfonamide
SMILESC[C@@H](c1cnn(C)c1)N(C)S(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4S/c1-11(13-8-15-16(2)9-13)17(3)23(21,22)10-12-6-4-5-7-14(12)18(19)20/h4-9,11H,10H2,1-3H3/t11-/m0/s1
InChIKeyMSXPYNLHRQBKHO-NSHDSACASA-N
MW338.39 g/mol
LogP1.85
Rot. Bonds6

About N-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2-nitrophenyl)methanesulfonamide

N-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 97306348) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2-nitrophenyl)methanesulfonamide
PubChem CID97306348
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC NameN-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2-nitrophenyl)methanesulfonamide
SMILESC[C@@H](c1cnn(C)c1)N(C)S(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4S/c1-11(13-8-15-16(2)9-13)17(3)23(21,22)10-12-6-4-5-7-14(12)18(19)20/h4-9,11H,10H2,1-3H3/t11-/m0/s1
InChIKeyMSXPYNLHRQBKHO-NSHDSACASA-N
XLogP1.85
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine
CID 122144233
N-[2-(dimethylamino)phenyl]-N-methyl-1-(2-nitrophenyl)methanesulfonamide
CID 75522296
N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide
CID 62020510
N-(5-chloro-2-pyridinyl)-N-methyl-1-(2-nitrophenyl)methanesulfonamide
CID 75522273
2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid
CID 62818179
N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide
CID 63297855
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 31921150
3-chloro-N,2-dimethyl-N-[(2-nitrophenyl)methyl]propane-1-sulfonamide
CID 79585651
4-methyl-N'-(2-methylpropyl)-N'-[(2-nitrophenyl)methylsulfonyl]pentanehydrazide
CID 91153349
1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride
CID 160906769
1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide
CID 104624356
N-[2-(dimethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 133061058

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2-nitrophenyl)methanesulfonamide (CID 97306348) is N-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2-nitrophenyl)methanesulfonamide is C[C@@H](c1cnn(C)c1)N(C)S(=O)(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is MSXPYNLHRQBKHO-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-11(13-8-15-16(2)9-13)17(3)23(21,22)10-12-6-4-5-7-14(12)18(19)20/h4-9,11H,10H2,1-3H3/t11-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2-nitrophenyl)methanesulfonamide?
N-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 338.39 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 97306348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).