(2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide

C14H19N3O5S — CID 40882604

IUPAC(2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O5S/c1-10-6-7-11(9-13(10)17(19)20)23(21,22)16-8-4-5-12(16)14(18)15(2)3/h6-7,9,12H,4-5,8H2,1-3H3/t12-/m0/s1
InChIKeyMCNGYXKKLBMLEO-LBPRGKRZSA-N
MW341.39 g/mol
LogP1.14
Rot. Bonds4

About (2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 40882604) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID40882604
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name(2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O5S/c1-10-6-7-11(9-13(10)17(19)20)23(21,22)16-8-4-5-12(16)14(18)15(2)3/h6-7,9,12H,4-5,8H2,1-3H3/t12-/m0/s1
InChIKeyMCNGYXKKLBMLEO-LBPRGKRZSA-N
XLogP1.14
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 42912980
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine
CID 43096650
[3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119984901
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 45475685
(2R)-1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 10991265
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959764
[1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-yl]methanol
CID 3325667
(2R)-N,N-dimethyl-4-(4-methyl-3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38942070
2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 119359072
5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079082
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 64606663

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide (CID 40882604) is (2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is MCNGYXKKLBMLEO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-10-6-7-11(9-13(10)17(19)20)23(21,22)16-8-4-5-12(16)14(18)15(2)3/h6-7,9,12H,4-5,8H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 341.39 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 40882604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).