N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-2-methoxy-3-(1-methyl-2-oxo-3-pyridinyl)benzenesulfonamide

C23H33N5O5S — CID 70662357

IUPACN-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-2-methoxy-3-(1-methyl-2-oxo-3-pyridinyl)benzenesulfonamide
SMILESCOc1c(-c2cccn(C)c2=O)cccc1S(=O)(=O)N[C@@H](CN)C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C23H33N5O5S/c1-16(2)27-11-13-28(14-12-27)23(30)19(15-24)25-34(31,32)20-9-5-7-17(21(20)33-4)18-8-6-10-26(3)22(18)29/h5-10,16,19,25H,11-15,24H2,1-4H3/t19-/m0/s1
InChIKeyLBIYTPRBALFYOB-IBGZPJMESA-N
MW491.61 g/mol
LogP0.22
Rot. Bonds8

About N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-2-methoxy-3-(1-methyl-2-oxo-3-pyridinyl)benzenesulfonamide

N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-2-methoxy-3-(1-methyl-2-oxo-3-pyridinyl)benzenesulfonamide (PubChem CID 70662357) has the molecular formula C23H33N5O5S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-2-methoxy-3-(1-methyl-2-oxo-3-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-2-methoxy-3-(1-methyl-2-oxo-3-pyridinyl)benzenesulfonamide
PubChem CID70662357
Molecular FormulaC23H33N5O5S
Molecular Weight491.61 g/mol
Exact Mass491.22
IUPAC NameN-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-2-methoxy-3-(1-methyl-2-oxo-3-pyridinyl)benzenesulfonamide
SMILESCOc1c(-c2cccn(C)c2=O)cccc1S(=O)(=O)N[C@@H](CN)C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C23H33N5O5S/c1-16(2)27-11-13-28(14-12-27)23(30)19(15-24)25-34(31,32)20-9-5-7-17(21(20)33-4)18-8-6-10-26(3)22(18)29/h5-10,16,19,25H,11-15,24H2,1-4H3/t19-/m0/s1
InChIKeyLBIYTPRBALFYOB-IBGZPJMESA-N
XLogP0.22
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-2-methoxy-3-(1-methyl-2-oxo-3-pyridinyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-2-methoxy-3-(1-methyl-2-oxo-3-pyridinyl)benzenesulfonamide (CID 70662357) is N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-2-methoxy-3-(1-methyl-2-oxo-3-pyridinyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-2-methoxy-3-(1-methyl-2-oxo-3-pyridinyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-2-methoxy-3-(1-methyl-2-oxo-3-pyridinyl)benzenesulfonamide is COc1c(-c2cccn(C)c2=O)cccc1S(=O)(=O)N[C@@H](CN)C(=O)N1CCN(C(C)C)CC1.
What is the InChIKey of N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-2-methoxy-3-(1-methyl-2-oxo-3-pyridinyl)benzenesulfonamide?
The InChIKey is LBIYTPRBALFYOB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33N5O5S/c1-16(2)27-11-13-28(14-12-27)23(30)19(15-24)25-34(31,32)20-9-5-7-17(21(20)33-4)18-8-6-10-26(3)22(18)29/h5-10,16,19,25H,11-15,24H2,1-4H3/t19-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-2-methoxy-3-(1-methyl-2-oxo-3-pyridinyl)benzenesulfonamide?
N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-2-methoxy-3-(1-methyl-2-oxo-3-pyridinyl)benzenesulfonamide has a molecular weight of 491.61 g/mol, XLogP of 0.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-2-methoxy-3-(1-methyl-2-oxo-3-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 70662357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).