3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide

C30H29N3O4S — CID 171699050

IUPAC3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(C2CCN(C(=O)c3cccc4cccnc34)CC2)cc1
InChIInChI=1S/C30H29N3O4S/c34-28(17-21-38(36,37)26-8-2-1-3-9-26)32-25-13-11-22(12-14-25)23-15-19-33(20-16-23)30(35)27-10-4-6-24-7-5-18-31-29(24)27/h1-14,18,23H,15-17,19-21H2,(H,32,34)
InChIKeyWRMZDJWCQDMVAN-UHFFFAOYSA-N
MW527.65 g/mol
LogP5.06
Rot. Bonds7

About 3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide

3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide (PubChem CID 171699050) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide
PubChem CID171699050
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC Name3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(C2CCN(C(=O)c3cccc4cccnc34)CC2)cc1
InChIInChI=1S/C30H29N3O4S/c34-28(17-21-38(36,37)26-8-2-1-3-9-26)32-25-13-11-22(12-14-25)23-15-19-33(20-16-23)30(35)27-10-4-6-24-7-5-18-31-29(24)27/h1-14,18,23H,15-17,19-21H2,(H,32,34)
InChIKeyWRMZDJWCQDMVAN-UHFFFAOYSA-N
XLogP5.06
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95725546
[4-(methylamino)piperidin-1-yl]-quinolin-8-ylmethanone;dihydrochloride
CID 119562051
(4-aminopiperidin-1-yl)-quinolin-8-ylmethanone;dihydrochloride
CID 119375001
[4-(ethylamino)piperidin-1-yl]-quinolin-8-ylmethanone
CID 62851096
4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid
CID 72854481
N-(4-acetamidophenyl)-3-(benzenesulfonyl)propanamide
CID 17310102
[4-(ethylaminomethyl)piperidin-1-yl]-quinolin-8-ylmethanone
CID 119646450
3-(benzenesulfonyl)-N-pyrimidin-2-ylpropanamide
CID 3163450
(3-hydroxypyrrolidin-1-yl)-quinolin-8-ylmethanone
CID 62917957
3-(benzenesulfonyl)-N-(4-bromophenyl)propanamide
CID 7202615
3-(benzenesulfonyl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 3163464
N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide
CID 171685778

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide (CID 171699050) is 3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide is O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(C2CCN(C(=O)c3cccc4cccnc34)CC2)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide?
The InChIKey is WRMZDJWCQDMVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c34-28(17-21-38(36,37)26-8-2-1-3-9-26)32-25-13-11-22(12-14-25)23-15-19-33(20-16-23)30(35)27-10-4-6-24-7-5-18-31-29(24)27/h1-14,18,23H,15-17,19-21H2,(H,32,34).
What are the key properties of 3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide?
3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide has a molecular weight of 527.65 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 171699050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).