N-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

C26H34N4O4S — CID 92707499

IUPACN-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H34N4O4S/c1-19(2)17-24(26(32)30-15-13-29(14-16-30)21-8-4-3-5-9-21)28-35(33,34)22-11-12-23-20(18-22)7-6-10-25(31)27-23/h3-5,8-9,11-12,18-19,24,28H,6-7,10,13-17H2,1-2H3,(H,27,31)/t24-/m0/s1
InChIKeySWYZQCFXEUXCPV-DEOSSOPVSA-N
MW498.65 g/mol
LogP3.00
Rot. Bonds7

About N-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

N-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 92707499) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID92707499
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC NameN-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H34N4O4S/c1-19(2)17-24(26(32)30-15-13-29(14-16-30)21-8-4-3-5-9-21)28-35(33,34)22-11-12-23-20(18-22)7-6-10-25(31)27-23/h3-5,8-9,11-12,18-19,24,28H,6-7,10,13-17H2,1-2H3,(H,27,31)/t24-/m0/s1
InChIKeySWYZQCFXEUXCPV-DEOSSOPVSA-N
XLogP3.00
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 92707499) is N-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is CC(C)C[C@H](NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is SWYZQCFXEUXCPV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-19(2)17-24(26(32)30-15-13-29(14-16-30)21-8-4-3-5-9-21)28-35(33,34)22-11-12-23-20(18-22)7-6-10-25(31)27-23/h3-5,8-9,11-12,18-19,24,28H,6-7,10,13-17H2,1-2H3,(H,27,31)/t24-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
N-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 498.65 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 92707499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).