N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide

C15H21N3O5S — CID 52539329

IUPACN-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC[C@H]1CCN(C2CC2)C1
InChIInChI=1S/C15H21N3O5S/c1-23-14-5-4-13(18(19)20)8-15(14)24(21,22)16-9-11-6-7-17(10-11)12-2-3-12/h4-5,8,11-12,16H,2-3,6-7,9-10H2,1H3/t11-/m1/s1
InChIKeyFAFPSLZFVIAHKB-LLVKDONJSA-N
MW355.42 g/mol
LogP1.37
Rot. Bonds7

About N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide

N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide (PubChem CID 52539329) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide
PubChem CID52539329
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC NameN-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC[C@H]1CCN(C2CC2)C1
InChIInChI=1S/C15H21N3O5S/c1-23-14-5-4-13(18(19)20)8-15(14)24(21,22)16-9-11-6-7-17(10-11)12-2-3-12/h4-5,8,11-12,16H,2-3,6-7,9-10H2,1H3/t11-/m1/s1
InChIKeyFAFPSLZFVIAHKB-LLVKDONJSA-N
XLogP1.37
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.37
H-Bond Donors ≤ 51
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-cyclopropylpyrrolidin-3-yl)methyl]-2-methoxy-5-nitrobenzenesulfonamide
CID 47034019
1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977527
2-methoxy-5-nitro-N-propylbenzenesulfonamide
CID 43213176
N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 63298724
1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971570
methyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate
CID 91814290
2-methoxy-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121109576
1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine
CID 46633525
2-amino-N-(cyclopentylmethyl)-5-nitrobenzenesulfonamide
CID 62143602
N-(cyclopropylmethyl)-2-hydrazinyl-5-nitrobenzenesulfonamide
CID 43325324
2-methoxy-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110640333
N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62149900

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide?
The IUPAC name of N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide (CID 52539329) is N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC[C@H]1CCN(C2CC2)C1.
What is the InChIKey of N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide?
The InChIKey is FAFPSLZFVIAHKB-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-23-14-5-4-13(18(19)20)8-15(14)24(21,22)16-9-11-6-7-17(10-11)12-2-3-12/h4-5,8,11-12,16H,2-3,6-7,9-10H2,1H3/t11-/m1/s1.
What are the key properties of N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide?
N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide has a molecular weight of 355.42 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide is sourced from PubChem (CID 52539329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).