N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide

C21H31N5O3S — CID 10181318

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide
SMILESCC(C)(Cc1ccc(NS(=O)(=O)N2CCNCC2)cc1)NC[C@H](O)c1cccnc1
InChIInChI=1S/C21H31N5O3S/c1-21(2,24-16-20(27)18-4-3-9-23-15-18)14-17-5-7-19(8-6-17)25-30(28,29)26-12-10-22-11-13-26/h3-9,15,20,22,24-25,27H,10-14,16H2,1-2H3/t20-/m0/s1
InChIKeyFGBYSAKRCLVKGR-FQEVSTJZSA-N
MW433.58 g/mol
LogP1.29
Rot. Bonds9

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide (PubChem CID 10181318) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide
PubChem CID10181318
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide
SMILESCC(C)(Cc1ccc(NS(=O)(=O)N2CCNCC2)cc1)NC[C@H](O)c1cccnc1
InChIInChI=1S/C21H31N5O3S/c1-21(2,24-16-20(27)18-4-3-9-23-15-18)14-17-5-7-19(8-6-17)25-30(28,29)26-12-10-22-11-13-26/h3-9,15,20,22,24-25,27H,10-14,16H2,1-2H3/t20-/m0/s1
InChIKeyFGBYSAKRCLVKGR-FQEVSTJZSA-N
XLogP1.29
TPSA106.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide (CID 10181318) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide is CC(C)(Cc1ccc(NS(=O)(=O)N2CCNCC2)cc1)NC[C@H](O)c1cccnc1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide?
The InChIKey is FGBYSAKRCLVKGR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-21(2,24-16-20(27)18-4-3-9-23-15-18)14-17-5-7-19(8-6-17)25-30(28,29)26-12-10-22-11-13-26/h3-9,15,20,22,24-25,27H,10-14,16H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide has a molecular weight of 433.58 g/mol, XLogP of 1.29, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]piperazine-1-sulfonamide is sourced from PubChem (CID 10181318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).