2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide

C22H27ClN4O4S — CID 55513446

IUPAC2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H27ClN4O4S/c23-20-6-5-18(13-21(20)32(29,30)25-15-19-4-2-12-31-19)22(28)27-10-8-26(9-11-27)16-17-3-1-7-24-14-17/h1,3,5-7,13-14,19,25H,2,4,8-12,15-16H2
InChIKeyBVHHSZZEMLNMNQ-UHFFFAOYSA-N
MW479.00 g/mol
LogP2.15
Rot. Bonds7

About 2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide

2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 55513446) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is 2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID55513446
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Name2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H27ClN4O4S/c23-20-6-5-18(13-21(20)32(29,30)25-15-19-4-2-12-31-19)22(28)27-10-8-26(9-11-27)16-17-3-1-7-24-14-17/h1,3,5-7,13-14,19,25H,2,4,8-12,15-16H2
InChIKeyBVHHSZZEMLNMNQ-UHFFFAOYSA-N
XLogP2.15
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-5-(4-methoxypiperidine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55485002
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43042178
[1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 112820287
2-chloro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16887922
4-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 52516203
4-chloro-N-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46799138
4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 166196809
N-(oxolan-2-ylmethyl)pyridine-3-sulfonamide
CID 110865617
[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55422049
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55734171
(4-benzylpiperazin-1-yl)-[5-(oxolan-2-ylmethylamino)-2-pyridinyl]methanone
CID 109185136

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide (CID 55513446) is 2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide is O=C(c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is BVHHSZZEMLNMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c23-20-6-5-18(13-21(20)32(29,30)25-15-19-4-2-12-31-19)22(28)27-10-8-26(9-11-27)16-17-3-1-7-24-14-17/h1,3,5-7,13-14,19,25H,2,4,8-12,15-16H2.
What are the key properties of 2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 479.00 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55513446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).