2,4,5-trichloro-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide

C18H25Cl3N2O2S — CID 10127926

IUPAC2,4,5-trichloro-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide
SMILESCC1CCN([C@H]2CC[C@@H](N(C)S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)C2)CC1
InChIInChI=1S/C18H25Cl3N2O2S/c1-12-5-7-23(8-6-12)14-4-3-13(9-14)22(2)26(24,25)18-11-16(20)15(19)10-17(18)21/h10-14H,3-9H2,1-2H3/t13-,14+/m1/s1
InChIKeyINNMYUKHNFPRJL-KGLIPLIRSA-N
MW439.84 g/mol
LogP4.92
Rot. Bonds4

About 2,4,5-trichloro-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide

2,4,5-trichloro-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide (PubChem CID 10127926) has the molecular formula C18H25Cl3N2O2S and a molecular weight of 439.84 g/mol. Its IUPAC name is 2,4,5-trichloro-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide
PubChem CID10127926
Molecular FormulaC18H25Cl3N2O2S
Molecular Weight439.84 g/mol
Exact Mass438.07
IUPAC Name2,4,5-trichloro-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide
SMILESCC1CCN([C@H]2CC[C@@H](N(C)S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)C2)CC1
InChIInChI=1S/C18H25Cl3N2O2S/c1-12-5-7-23(8-6-12)14-4-3-13(9-14)22(2)26(24,25)18-11-16(20)15(19)10-17(18)21/h10-14H,3-9H2,1-2H3/t13-,14+/m1/s1
InChIKeyINNMYUKHNFPRJL-KGLIPLIRSA-N
XLogP4.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.84
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide (CID 10127926) is 2,4,5-trichloro-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide is CC1CCN([C@H]2CC[C@@H](N(C)S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)C2)CC1.
What is the InChIKey of 2,4,5-trichloro-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide?
The InChIKey is INNMYUKHNFPRJL-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H25Cl3N2O2S/c1-12-5-7-23(8-6-12)14-4-3-13(9-14)22(2)26(24,25)18-11-16(20)15(19)10-17(18)21/h10-14H,3-9H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 2,4,5-trichloro-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide?
2,4,5-trichloro-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide has a molecular weight of 439.84 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide is sourced from PubChem (CID 10127926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).