2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride

C50H57Cl3N6O10S4 — CID 159074617

IUPAC2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride
SMILESCCc1ccc(S(=O)(=O)Cl)cc1.CCc1ccc(S(=O)(=O)N2CCC(N(c3cccc(CO)n3)S(=O)(=O)c3ccccc3Cl)CC2)cc1.O=S(=O)(c1ccccc1Cl)N(c1cccc(CO)n1)C1CCNCC1
InChIInChI=1S/C25H28ClN3O5S2.C17H20ClN3O3S.C8H9ClO2S/c1-2-19-10-12-22(13-11-19)35(31,32)28-16-14-21(15-17-28)29(25-9-5-6-20(18-30)27-25)36(33,34)24-8-4-3-7-23(24)26;18-15-5-1-2-6-16(15)25(23,24)21(14-8-10-19-11-9-14)17-7-3-4-13(12-22)20-17;1-2-7-3-5-8(6-4-7)12(9,10)11/h3-13,21,30H,2,14-18H2,1H3;1-7,14,19,22H,8-12H2;3-6H,2H2,1H3
InChIKeyKACAFEDNEWKJRN-UHFFFAOYSA-N
MW1136.66 g/mol
LogP8.19
Rot. Bonds15

About 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride

2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride (PubChem CID 159074617) has the molecular formula C50H57Cl3N6O10S4 and a molecular weight of 1136.66 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride
PubChem CID159074617
Molecular FormulaC50H57Cl3N6O10S4
Molecular Weight1136.66 g/mol
Exact Mass1134.21
IUPAC Name2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride
SMILESCCc1ccc(S(=O)(=O)Cl)cc1.CCc1ccc(S(=O)(=O)N2CCC(N(c3cccc(CO)n3)S(=O)(=O)c3ccccc3Cl)CC2)cc1.O=S(=O)(c1ccccc1Cl)N(c1cccc(CO)n1)C1CCNCC1
InChIInChI=1S/C25H28ClN3O5S2.C17H20ClN3O3S.C8H9ClO2S/c1-2-19-10-12-22(13-11-19)35(31,32)28-16-14-21(15-17-28)29(25-9-5-6-20(18-30)27-25)36(33,34)24-8-4-3-7-23(24)26;18-15-5-1-2-6-16(15)25(23,24)21(14-8-10-19-11-9-14)17-7-3-4-13(12-22)20-17;1-2-7-3-5-8(6-4-7)12(9,10)11/h3-13,21,30H,2,14-18H2,1H3;1-7,14,19,22H,8-12H2;3-6H,2H2,1H3
InChIKeyKACAFEDNEWKJRN-UHFFFAOYSA-N
XLogP8.19
TPSA224.55 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.66
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride?
The IUPAC name of 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride (CID 159074617) is 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride?
The canonical SMILES for 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride is CCc1ccc(S(=O)(=O)Cl)cc1.CCc1ccc(S(=O)(=O)N2CCC(N(c3cccc(CO)n3)S(=O)(=O)c3ccccc3Cl)CC2)cc1.O=S(=O)(c1ccccc1Cl)N(c1cccc(CO)n1)C1CCNCC1.
What is the InChIKey of 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride?
The InChIKey is KACAFEDNEWKJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O5S2.C17H20ClN3O3S.C8H9ClO2S/c1-2-19-10-12-22(13-11-19)35(31,32)28-16-14-21(15-17-28)29(25-9-5-6-20(18-30)27-25)36(33,34)24-8-4-3-7-23(24)26;18-15-5-1-2-6-16(15)25(23,24)21(14-8-10-19-11-9-14)17-7-3-4-13(12-22)20-17;1-2-7-3-5-8(6-4-7)12(9,10)11/h3-13,21,30H,2,14-18H2,1H3;1-7,14,19,22H,8-12H2;3-6H,2H2,1H3.
What are the key properties of 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride?
2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride has a molecular weight of 1136.66 g/mol, XLogP of 8.19, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride is sourced from PubChem (CID 159074617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).