N-[4-[(3S)-3-benzyl-4-[(3-methoxyphenyl)methyl]-5-oxopiperazine-1-carbonyl]phenyl]methanesulfonamide

C27H29N3O5S — CID 122600834

IUPACN-[4-[(3S)-3-benzyl-4-[(3-methoxyphenyl)methyl]-5-oxopiperazine-1-carbonyl]phenyl]methanesulfonamide
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C27H29N3O5S/c1-35-25-10-6-9-21(16-25)17-30-24(15-20-7-4-3-5-8-20)18-29(19-26(30)31)27(32)22-11-13-23(14-12-22)28-36(2,33)34/h3-14,16,24,28H,15,17-19H2,1-2H3/t24-/m0/s1
InChIKeyGPXSTQJOQQGHSW-DEOSSOPVSA-N
MW507.61 g/mol
LogP3.16
Rot. Bonds8

About N-[4-[(3S)-3-benzyl-4-[(3-methoxyphenyl)methyl]-5-oxopiperazine-1-carbonyl]phenyl]methanesulfonamide

N-[4-[(3S)-3-benzyl-4-[(3-methoxyphenyl)methyl]-5-oxopiperazine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 122600834) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[4-[(3S)-3-benzyl-4-[(3-methoxyphenyl)methyl]-5-oxopiperazine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-benzyl-4-[(3-methoxyphenyl)methyl]-5-oxopiperazine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID122600834
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC NameN-[4-[(3S)-3-benzyl-4-[(3-methoxyphenyl)methyl]-5-oxopiperazine-1-carbonyl]phenyl]methanesulfonamide
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C27H29N3O5S/c1-35-25-10-6-9-21(16-25)17-30-24(15-20-7-4-3-5-8-20)18-29(19-26(30)31)27(32)22-11-13-23(14-12-22)28-36(2,33)34/h3-14,16,24,28H,15,17-19H2,1-2H3/t24-/m0/s1
InChIKeyGPXSTQJOQQGHSW-DEOSSOPVSA-N
XLogP3.16
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-benzyl-4-[(3-methoxyphenyl)methyl]-5-oxopiperazine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(3S)-3-benzyl-4-[(3-methoxyphenyl)methyl]-5-oxopiperazine-1-carbonyl]phenyl]methanesulfonamide (CID 122600834) is N-[4-[(3S)-3-benzyl-4-[(3-methoxyphenyl)methyl]-5-oxopiperazine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(3S)-3-benzyl-4-[(3-methoxyphenyl)methyl]-5-oxopiperazine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(3S)-3-benzyl-4-[(3-methoxyphenyl)methyl]-5-oxopiperazine-1-carbonyl]phenyl]methanesulfonamide is COc1cccc(CN2C(=O)CN(C(=O)c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of N-[4-[(3S)-3-benzyl-4-[(3-methoxyphenyl)methyl]-5-oxopiperazine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is GPXSTQJOQQGHSW-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-35-25-10-6-9-21(16-25)17-30-24(15-20-7-4-3-5-8-20)18-29(19-26(30)31)27(32)22-11-13-23(14-12-22)28-36(2,33)34/h3-14,16,24,28H,15,17-19H2,1-2H3/t24-/m0/s1.
What are the key properties of N-[4-[(3S)-3-benzyl-4-[(3-methoxyphenyl)methyl]-5-oxopiperazine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-[(3S)-3-benzyl-4-[(3-methoxyphenyl)methyl]-5-oxopiperazine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 507.61 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-benzyl-4-[(3-methoxyphenyl)methyl]-5-oxopiperazine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 122600834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).