2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine

C16H23N3O4S2 — CID 133309223

IUPAC2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine
SMILESCC1SCCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1C
InChIInChI=1S/C16H23N3O4S2/c1-12-13(2)24-10-9-18(12)15-6-5-14(19(20)21)11-16(15)25(22,23)17-7-3-4-8-17/h5-6,11-13H,3-4,7-10H2,1-2H3
InChIKeyKSKFANPCRUDNDQ-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.71
Rot. Bonds4

About 2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine

2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine (PubChem CID 133309223) has the molecular formula C16H23N3O4S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine.

Molecular Properties

Compound Name2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine
PubChem CID133309223
Molecular FormulaC16H23N3O4S2
Molecular Weight385.51 g/mol
Exact Mass385.11
IUPAC Name2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine
SMILESCC1SCCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1C
InChIInChI=1S/C16H23N3O4S2/c1-12-13(2)24-10-9-18(12)15-6-5-14(19(20)21)11-16(15)25(22,23)17-7-3-4-8-17/h5-6,11-13H,3-4,7-10H2,1-2H3
InChIKeyKSKFANPCRUDNDQ-UHFFFAOYSA-N
XLogP2.71
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.71
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'}

Analyze 2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 133271352
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide
CID 133357624
N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 55377897
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
1-(4-fluorophenyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 87015937
(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 40782800
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine
CID 60526957
1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine
CID 133363222
1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 36833622

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine?
The IUPAC name of 2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine (CID 133309223) is 2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine.
What is the SMILES notation for 2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine?
The canonical SMILES for 2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine is CC1SCCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1C.
What is the InChIKey of 2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine?
The InChIKey is KSKFANPCRUDNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S2/c1-12-13(2)24-10-9-18(12)15-6-5-14(19(20)21)11-16(15)25(22,23)17-7-3-4-8-17/h5-6,11-13H,3-4,7-10H2,1-2H3.
What are the key properties of 2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine?
2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine has a molecular weight of 385.51 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine is sourced from PubChem (CID 133309223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).