6-chloro-N-[1-(1-cyanopiperidin-4-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

C20H21ClN4O3S — CID 72792092

IUPAC6-chloro-N-[1-(1-cyanopiperidin-4-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESN#CN1CCC(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)CC1
InChIInChI=1S/C20H21ClN4O3S/c21-16-3-1-15-12-18(4-2-14(15)11-16)29(27,28)23-19-7-10-25(20(19)26)17-5-8-24(13-22)9-6-17/h1-4,11-12,17,19,23H,5-10H2
InChIKeySYAASYRGIXWEQH-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.32
Rot. Bonds4

About 6-chloro-N-[1-(1-cyanopiperidin-4-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

6-chloro-N-[1-(1-cyanopiperidin-4-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 72792092) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 6-chloro-N-[1-(1-cyanopiperidin-4-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[1-(1-cyanopiperidin-4-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
PubChem CID72792092
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name6-chloro-N-[1-(1-cyanopiperidin-4-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESN#CN1CCC(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)CC1
InChIInChI=1S/C20H21ClN4O3S/c21-16-3-1-15-12-18(4-2-14(15)11-16)29(27,28)23-19-7-10-25(20(19)26)17-5-8-24(13-22)9-6-17/h1-4,11-12,17,19,23H,5-10H2
InChIKeySYAASYRGIXWEQH-UHFFFAOYSA-N
XLogP2.32
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 11247921
2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]butanoic acid
CID 22016962
(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid
CID 69058635
(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(cyanomethyl)-N-propan-2-ylpropanamide
CID 10174132
2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 20580878
2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 59056535
4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid
CID 58957179
6-chloro-N-[(3S)-1-[(2S)-1-(2,5-dihydropyrrol-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69329224
N-[(3R)-1-[(2R)-1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamide
CID 69329879
N-[1-[1-(2-azabicyclo[2.2.1]heptan-2-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamide
CID 22016904
6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 11271771
6-chloro-N-[2-oxo-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 20581417

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(1-cyanopiperidin-4-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[1-(1-cyanopiperidin-4-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (CID 72792092) is 6-chloro-N-[1-(1-cyanopiperidin-4-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[1-(1-cyanopiperidin-4-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[1-(1-cyanopiperidin-4-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is N#CN1CCC(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)CC1.
What is the InChIKey of 6-chloro-N-[1-(1-cyanopiperidin-4-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is SYAASYRGIXWEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c21-16-3-1-15-12-18(4-2-14(15)11-16)29(27,28)23-19-7-10-25(20(19)26)17-5-8-24(13-22)9-6-17/h1-4,11-12,17,19,23H,5-10H2.
What are the key properties of 6-chloro-N-[1-(1-cyanopiperidin-4-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
6-chloro-N-[1-(1-cyanopiperidin-4-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 432.93 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(1-cyanopiperidin-4-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 72792092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).