4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline

C18H23N3O4S2 — CID 9109339

IUPAC4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(N[C@@H](C)c3cccs3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H23N3O4S2/c1-13-5-3-9-20(12-13)27(24,25)15-7-8-16(17(11-15)21(22)23)19-14(2)18-6-4-10-26-18/h4,6-8,10-11,13-14,19H,3,5,9,12H2,1-2H3/t13-,14-/m0/s1
InChIKeyMMTKNLPDWVQSBS-KBPBESRZSA-N
MW409.53 g/mol
LogP4.25
Rot. Bonds6

About 4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline

4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline (PubChem CID 9109339) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline.

Molecular Properties

Compound Name4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline
PubChem CID9109339
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(N[C@@H](C)c3cccs3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H23N3O4S2/c1-13-5-3-9-20(12-13)27(24,25)15-7-8-16(17(11-15)21(22)23)19-14(2)18-6-4-10-26-18/h4,6-8,10-11,13-14,19H,3,5,9,12H2,1-2H3/t13-,14-/m0/s1
InChIKeyMMTKNLPDWVQSBS-KBPBESRZSA-N
XLogP4.25
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.25
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

(2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide
CID 98793608
N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 98478551
(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
CID 98750820
1-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 42999262
3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one
CID 51128464
N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide
CID 9109316
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 24541727
N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine
CID 95765715
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline?
The IUPAC name of 4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline (CID 9109339) is 4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline.
What is the SMILES notation for 4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline?
The canonical SMILES for 4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline is C[C@H]1CCCN(S(=O)(=O)c2ccc(N[C@@H](C)c3cccs3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline?
The InChIKey is MMTKNLPDWVQSBS-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-13-5-3-9-20(12-13)27(24,25)15-7-8-16(17(11-15)21(22)23)19-14(2)18-6-4-10-26-18/h4,6-8,10-11,13-14,19H,3,5,9,12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline?
4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline has a molecular weight of 409.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline is sourced from PubChem (CID 9109339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).