4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane

C18H27N3O4S2 — CID 42962412

IUPAC4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(N3CCCSCC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H27N3O4S2/c1-14-10-15(2)13-20(12-14)27(24,25)16-4-5-17(18(11-16)21(22)23)19-6-3-8-26-9-7-19/h4-5,11,14-15H,3,6-10,12-13H2,1-2H3
InChIKeyOCOBDFAHIXDRMF-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.20
Rot. Bonds4

About 4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane

4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane (PubChem CID 42962412) has the molecular formula C18H27N3O4S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane
PubChem CID42962412
Molecular FormulaC18H27N3O4S2
Molecular Weight413.57 g/mol
Exact Mass413.14
IUPAC Name4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(N3CCCSCC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H27N3O4S2/c1-14-10-15(2)13-20(12-14)27(24,25)16-4-5-17(18(11-16)21(22)23)19-6-3-8-26-9-7-19/h4-5,11,14-15H,3,6-10,12-13H2,1-2H3
InChIKeyOCOBDFAHIXDRMF-UHFFFAOYSA-N
XLogP3.20
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.20
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 4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane 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-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 9279241
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium
CID 9182271
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
CID 9280658
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium
CID 9311501
(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
(3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 100855954
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole
CID 9212250
(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine
CID 129419099
1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
CID 18074908
(2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 25415131
[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
CID 42909709

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane?
The IUPAC name of 4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane (CID 42962412) is 4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane.
What is the SMILES notation for 4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane?
The canonical SMILES for 4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane is CC1CC(C)CN(S(=O)(=O)c2ccc(N3CCCSCC3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane?
The InChIKey is OCOBDFAHIXDRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S2/c1-14-10-15(2)13-20(12-14)27(24,25)16-4-5-17(18(11-16)21(22)23)19-6-3-8-26-9-7-19/h4-5,11,14-15H,3,6-10,12-13H2,1-2H3.
What are the key properties of 4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane?
4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane has a molecular weight of 413.57 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane is sourced from PubChem (CID 42962412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).