N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]methanesulfonamide

C23H27N5O3S — CID 135348339

IUPACN-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIInChI=1S/C23H27N5O3S/c1-31-21-12-17(11-19(14-21)27-32(2,29)30)22-13-18(15-26-23(22)24)16-3-5-20(6-4-16)28-9-7-25-8-10-28/h3-6,11-15,25,27H,7-10H2,1-2H3,(H2,24,26)
InChIKeyWTNLXMJMLHJDKF-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.79
Rot. Bonds6

About N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]methanesulfonamide

N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]methanesulfonamide (PubChem CID 135348339) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]methanesulfonamide
PubChem CID135348339
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIInChI=1S/C23H27N5O3S/c1-31-21-12-17(11-19(14-21)27-32(2,29)30)22-13-18(15-26-23(22)24)16-3-5-20(6-4-16)28-9-7-25-8-10-28/h3-6,11-15,25,27H,7-10H2,1-2H3,(H2,24,26)
InChIKeyWTNLXMJMLHJDKF-UHFFFAOYSA-N
XLogP2.79
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 133053558
CID 133053558
CID 134817211
CID 134817211
CID 71461081
CID 71461081
CID 91933902
CID 91933902
CID 118392555
CID 118392555
CID 118392559
CID 118392559
CID 118392566
CID 118392566
CID 118392567
CID 118392567
CID 118392573
CID 118392573
CID 118716165
CID 118716165
CID 134817210
CID 134817210
CID 135348299
CID 135348299

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]methanesulfonamide (CID 135348339) is N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]methanesulfonamide is COc1cc(NS(C)(=O)=O)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1.
What is the InChIKey of N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]methanesulfonamide?
The InChIKey is WTNLXMJMLHJDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-31-21-12-17(11-19(14-21)27-32(2,29)30)22-13-18(15-26-23(22)24)16-3-5-20(6-4-16)28-9-7-25-8-10-28/h3-6,11-15,25,27H,7-10H2,1-2H3,(H2,24,26).
What are the key properties of N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]methanesulfonamide?
N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]methanesulfonamide has a molecular weight of 453.57 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 135348339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).