(3S)-1-(3-methyl-2-nitrophenyl)-3-pyrrolidin-1-ylsulfonylpyrrolidine

C15H21N3O4S — CID 100641335

IUPAC(3S)-1-(3-methyl-2-nitrophenyl)-3-pyrrolidin-1-ylsulfonylpyrrolidine
SMILESCc1cccc(N2CC[C@H](S(=O)(=O)N3CCCC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4S/c1-12-5-4-6-14(15(12)18(19)20)16-10-7-13(11-16)23(21,22)17-8-2-3-9-17/h4-6,13H,2-3,7-11H2,1H3/t13-/m0/s1
InChIKeyNRKDRNWZAHEAAW-ZDUSSCGKSA-N
MW339.42 g/mol
LogP1.91
Rot. Bonds4

About (3S)-1-(3-methyl-2-nitrophenyl)-3-pyrrolidin-1-ylsulfonylpyrrolidine

(3S)-1-(3-methyl-2-nitrophenyl)-3-pyrrolidin-1-ylsulfonylpyrrolidine (PubChem CID 100641335) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is (3S)-1-(3-methyl-2-nitrophenyl)-3-pyrrolidin-1-ylsulfonylpyrrolidine.

Molecular Properties

Compound Name(3S)-1-(3-methyl-2-nitrophenyl)-3-pyrrolidin-1-ylsulfonylpyrrolidine
PubChem CID100641335
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name(3S)-1-(3-methyl-2-nitrophenyl)-3-pyrrolidin-1-ylsulfonylpyrrolidine
SMILESCc1cccc(N2CC[C@H](S(=O)(=O)N3CCCC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4S/c1-12-5-4-6-14(15(12)18(19)20)16-10-7-13(11-16)23(21,22)17-8-2-3-9-17/h4-6,13H,2-3,7-11H2,1H3/t13-/m0/s1
InChIKeyNRKDRNWZAHEAAW-ZDUSSCGKSA-N
XLogP1.91
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.91
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

N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 100640943
1-(3-chloro-2-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 104839441
1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine
CID 104839007
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
CID 114271952
2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 102605159
1-(3-methyl-2-nitrophenyl)-4-[[(3R)-oxolan-3-yl]methoxy]piperidine
CID 100641385
1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine
CID 100641373
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
[3-(3-methylpyrrolidin-1-yl)-2-nitrophenyl]hydrazine
CID 80898807
[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 104839141
1-(3-chloro-2-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 104838828

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methyl-2-nitrophenyl)-3-pyrrolidin-1-ylsulfonylpyrrolidine?
The IUPAC name of (3S)-1-(3-methyl-2-nitrophenyl)-3-pyrrolidin-1-ylsulfonylpyrrolidine (CID 100641335) is (3S)-1-(3-methyl-2-nitrophenyl)-3-pyrrolidin-1-ylsulfonylpyrrolidine.
What is the SMILES notation for (3S)-1-(3-methyl-2-nitrophenyl)-3-pyrrolidin-1-ylsulfonylpyrrolidine?
The canonical SMILES for (3S)-1-(3-methyl-2-nitrophenyl)-3-pyrrolidin-1-ylsulfonylpyrrolidine is Cc1cccc(N2CC[C@H](S(=O)(=O)N3CCCC3)C2)c1[N+](=O)[O-].
What is the InChIKey of (3S)-1-(3-methyl-2-nitrophenyl)-3-pyrrolidin-1-ylsulfonylpyrrolidine?
The InChIKey is NRKDRNWZAHEAAW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-12-5-4-6-14(15(12)18(19)20)16-10-7-13(11-16)23(21,22)17-8-2-3-9-17/h4-6,13H,2-3,7-11H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-1-(3-methyl-2-nitrophenyl)-3-pyrrolidin-1-ylsulfonylpyrrolidine?
(3S)-1-(3-methyl-2-nitrophenyl)-3-pyrrolidin-1-ylsulfonylpyrrolidine has a molecular weight of 339.42 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methyl-2-nitrophenyl)-3-pyrrolidin-1-ylsulfonylpyrrolidine is sourced from PubChem (CID 100641335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).