N-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrole-3-sulfonamide

C22H29N5O3S — CID 53154860

IUPACN-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrole-3-sulfonamide
SMILESCc1nnc(-c2c(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)c(C)n(C)c2C)o1
InChIInChI=1S/C22H29N5O3S/c1-15-20(22-24-23-17(3)30-22)21(16(2)26(15)4)31(28,29)25-19-10-12-27(13-11-19)14-18-8-6-5-7-9-18/h5-9,19,25H,10-14H2,1-4H3
InChIKeyQCSDMDBEHPDVGE-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.94
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrole-3-sulfonamide

N-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrole-3-sulfonamide (PubChem CID 53154860) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrole-3-sulfonamide
PubChem CID53154860
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC NameN-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrole-3-sulfonamide
SMILESCc1nnc(-c2c(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)c(C)n(C)c2C)o1
InChIInChI=1S/C22H29N5O3S/c1-15-20(22-24-23-17(3)30-22)21(16(2)26(15)4)31(28,29)25-19-10-12-27(13-11-19)14-18-8-6-5-7-9-18/h5-9,19,25H,10-14H2,1-4H3
InChIKeyQCSDMDBEHPDVGE-UHFFFAOYSA-N
XLogP2.94
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-benzylpiperidin-4-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 5308247
1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]pyrrole-3-sulfonamide
CID 53154912
N-(1-benzylpiperidin-4-yl)-2-bromo-6-chlorobenzenesulfonamide
CID 114269373
1-benzyl-4-(dimethylsulfamoylamino)piperidine
CID 11044707
N-(1-benzylpiperidin-4-yl)-2-bromobenzenesulfonamide
CID 40562452
N-(1-benzylpiperidin-4-yl)-2-methoxybenzenesulfonamide
CID 51169998
N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 46823353
N-(1-benzylpiperidin-4-yl)-2-methoxy-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 53009437
4-acetyl-N-(1-benzylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 42913092
N-[(3S)-1-benzylpyrrolidin-3-yl]-1,3-dimethylpyrazole-4-sulfonamide
CID 51499712
N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
N-(1-benzylpiperidin-4-yl)-3-chlorobenzenesulfonamide;hydrochloride
CID 18197766

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrole-3-sulfonamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrole-3-sulfonamide (CID 53154860) is N-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrole-3-sulfonamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrole-3-sulfonamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrole-3-sulfonamide is Cc1nnc(-c2c(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)c(C)n(C)c2C)o1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrole-3-sulfonamide?
The InChIKey is QCSDMDBEHPDVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-15-20(22-24-23-17(3)30-22)21(16(2)26(15)4)31(28,29)25-19-10-12-27(13-11-19)14-18-8-6-5-7-9-18/h5-9,19,25H,10-14H2,1-4H3.
What are the key properties of N-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrole-3-sulfonamide?
N-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrole-3-sulfonamide has a molecular weight of 443.57 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrole-3-sulfonamide is sourced from PubChem (CID 53154860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).