N-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C18H20ClN5O3S2 — CID 142483118

IUPACN-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3cc4c(Cl)cccc4s3)CC2)n1
InChIInChI=1S/C18H20ClN5O3S2/c1-29(26,27)21-17-5-6-24(20-17)18(25)23-9-7-22(8-10-23)12-13-11-14-15(19)3-2-4-16(14)28-13/h2-6,11H,7-10,12H2,1H3,(H,20,21)
InChIKeyBCIXWQJSBHMRLM-UHFFFAOYSA-N
MW453.98 g/mol
LogP2.91
Rot. Bonds4

About N-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 142483118) has the molecular formula C18H20ClN5O3S2 and a molecular weight of 453.98 g/mol. Its IUPAC name is N-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID142483118
Molecular FormulaC18H20ClN5O3S2
Molecular Weight453.98 g/mol
Exact Mass453.07
IUPAC NameN-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3cc4c(Cl)cccc4s3)CC2)n1
InChIInChI=1S/C18H20ClN5O3S2/c1-29(26,27)21-17-5-6-24(20-17)18(25)23-9-7-22(8-10-23)12-13-11-14-15(19)3-2-4-16(14)28-13/h2-6,11H,7-10,12H2,1H3,(H,20,21)
InChIKeyBCIXWQJSBHMRLM-UHFFFAOYSA-N
XLogP2.91
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.98
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 142483118) is N-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3cc4c(Cl)cccc4s3)CC2)n1.
What is the InChIKey of N-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is BCIXWQJSBHMRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3S2/c1-29(26,27)21-17-5-6-24(20-17)18(25)23-9-7-22(8-10-23)12-13-11-14-15(19)3-2-4-16(14)28-13/h2-6,11H,7-10,12H2,1H3,(H,20,21).
What are the key properties of N-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 453.98 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 142483118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).