N-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide

C18H22N4O3S2 — CID 34704038

IUPACN-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
SMILESO=C(NCCSc1ccccc1)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C18H22N4O3S2/c23-18(20-9-14-26-16-5-2-1-3-6-16)21-10-12-22(13-11-21)27(24,25)17-7-4-8-19-15-17/h1-8,15H,9-14H2,(H,20,23)
InChIKeyZJLQJFGBEQOLBX-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.89
Rot. Bonds6

About N-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide

N-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide (PubChem CID 34704038) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
PubChem CID34704038
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC NameN-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
SMILESO=C(NCCSc1ccccc1)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C18H22N4O3S2/c23-18(20-9-14-26-16-5-2-1-3-6-16)21-10-12-22(13-11-21)27(24,25)17-7-4-8-19-15-17/h1-8,15H,9-14H2,(H,20,23)
InChIKeyZJLQJFGBEQOLBX-UHFFFAOYSA-N
XLogP1.89
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylsulfamoyl)-N-(2-phenylsulfanylethyl)piperazine-1-carboxamide
CID 33384848
N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
CID 56586770
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 39927268
N-[3-oxo-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propyl]naphthalene-2-carboxamide
CID 55614190
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetic acid
CID 43521604
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 27510115
N-(3,3-diphenylpropyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 30892157
1-phenyl-4-pyridin-3-ylsulfonylpiperazine
CID 23762699
1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 55627851
N-[4-[(S)-methylsulfinyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
CID 95786560
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide
CID 43920651
N-(3-morpholin-4-ylsulfonylphenyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
CID 55697164

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide?
The IUPAC name of N-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide (CID 34704038) is N-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide is O=C(NCCSc1ccccc1)N1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide?
The InChIKey is ZJLQJFGBEQOLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c23-18(20-9-14-26-16-5-2-1-3-6-16)21-10-12-22(13-11-21)27(24,25)17-7-4-8-19-15-17/h1-8,15H,9-14H2,(H,20,23).
What are the key properties of N-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide?
N-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 34704038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).