2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid

C22H33N3O5S — CID 162802683

IUPAC2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid
SMILESCC(=O)N1CCCN(CC[C@@H]2CN(S(=O)(=O)c3ccccc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C22H33N3O5S/c1-18(26)24-11-5-10-23(14-15-24)12-8-20-17-25(13-9-19(20)16-22(27)28)31(29,30)21-6-3-2-4-7-21/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,27,28)/t19-,20+/m0/s1
InChIKeyZANVIQYSPSVSKY-VQTJNVASSA-N
MW451.59 g/mol
LogP1.73
Rot. Bonds7

About 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid

2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid (PubChem CID 162802683) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid
PubChem CID162802683
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Name2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid
SMILESCC(=O)N1CCCN(CC[C@@H]2CN(S(=O)(=O)c3ccccc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C22H33N3O5S/c1-18(26)24-11-5-10-23(14-15-24)12-8-20-17-25(13-9-19(20)16-22(27)28)31(29,30)21-6-3-2-4-7-21/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,27,28)/t19-,20+/m0/s1
InChIKeyZANVIQYSPSVSKY-VQTJNVASSA-N
XLogP1.73
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid (CID 162802683) is 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid is CC(=O)N1CCCN(CC[C@@H]2CN(S(=O)(=O)c3ccccc3)CC[C@H]2CC(=O)O)CC1.
What is the InChIKey of 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid?
The InChIKey is ZANVIQYSPSVSKY-VQTJNVASSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-18(26)24-11-5-10-23(14-15-24)12-8-20-17-25(13-9-19(20)16-22(27)28)31(29,30)21-6-3-2-4-7-21/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,27,28)/t19-,20+/m0/s1.
What are the key properties of 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid?
2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid has a molecular weight of 451.59 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 162802683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).