4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide

C18H23N3O4S2 — CID 1167013

IUPAC4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)CC1
InChIInChI=1S/C18H23N3O4S2/c1-15-8-11-21(12-9-15)27(24,25)18-6-4-17(5-7-18)26(22,23)20-14-16-3-2-10-19-13-16/h2-7,10,13,15,20H,8-9,11-12,14H2,1H3
InChIKeyKIVRDEWOVILZCJ-UHFFFAOYSA-N
MW409.53 g/mol
LogP1.98
Rot. Bonds6

About 4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide

4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 1167013) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID1167013
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)CC1
InChIInChI=1S/C18H23N3O4S2/c1-15-8-11-21(12-9-15)27(24,25)18-6-4-17(5-7-18)26(22,23)20-14-16-3-2-10-19-13-16/h2-7,10,13,15,20H,8-9,11-12,14H2,1H3
InChIKeyKIVRDEWOVILZCJ-UHFFFAOYSA-N
XLogP1.98
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,2R)-2-[2-(benzenesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 9823280
4-Methyl-N-pyridin-2-ylmethyl-benzenesulfonamide
CID 731623
1-[4-(Piperidin-1-Ylsulfonyl)phenyl]-3-(Pyridin-3-Ylmethyl)thiourea
CID 2803102
4-Pyridin-3-ylbenzenesulfonamide
CID 110453853
2,4,6-trimethyl-N-(3-pyridinylmethyl)benzenesulfonamide
CID 676052
4-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 688002
4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 795996
3-(1-Tosylpyrrolidin-2-yl)pyridine
CID 2738278
4-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 651192
[(3,4-Dimethylphenyl)sulfonyl](4-pyridylmethyl)amine
CID 794433
1-[(4-Methylphenyl)sulfonyl]-4-(pyridin-3-ylmethyl)piperazine
CID 873509
3,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1075099

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 1167013) is 4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide is CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)CC1.
What is the InChIKey of 4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is KIVRDEWOVILZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-15-8-11-21(12-9-15)27(24,25)18-6-4-17(5-7-18)26(22,23)20-14-16-3-2-10-19-13-16/h2-7,10,13,15,20H,8-9,11-12,14H2,1H3.
What are the key properties of 4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 409.53 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 1167013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).