N,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide

C21H25N5O3S — CID 656159

IUPACN,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide
SMILESCc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N(C)C)cc2)CC1
InChIInChI=1S/C21H25N5O3S/c1-15-4-9-20-19(14-15)22-23-26(20)17-10-12-25(13-11-17)30(28,29)18-7-5-16(6-8-18)21(27)24(2)3/h4-9,14,17H,10-13H2,1-3H3
InChIKeyCJJHMSWSJNGSFN-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.47
Rot. Bonds4

About N,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide

N,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide (PubChem CID 656159) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide
PubChem CID656159
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide
SMILESCc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N(C)C)cc2)CC1
InChIInChI=1S/C21H25N5O3S/c1-15-4-9-20-19(14-15)22-23-26(20)17-10-12-25(13-11-17)30(28,29)18-7-5-16(6-8-18)21(27)24(2)3/h4-9,14,17H,10-13H2,1-3H3
InChIKeyCJJHMSWSJNGSFN-UHFFFAOYSA-N
XLogP2.47
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone
CID 1469748
4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 1469744
4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-(2-methylcyclohexyl)benzamide
CID 3219957
5-fluoro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole
CID 43814471
1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole
CID 1469697
4-(5-methylbenzotriazol-1-yl)-N,N-diphenylpiperidine-1-carboxamide
CID 1469699
N-cyclopropyl-4-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 1469837
1-cyclopropylbenzotriazole-5-carboxylic acid
CID 10465474
2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]-N,N-diphenylacetamide
CID 1469769
5-fluoro-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole
CID 1469807
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole
CID 650819
1-cyclopentyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzotriazole-5-carboxamide
CID 46296501

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide (CID 656159) is N,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide is Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N(C)C)cc2)CC1.
What is the InChIKey of N,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is CJJHMSWSJNGSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-15-4-9-20-19(14-15)22-23-26(20)17-10-12-25(13-11-17)30(28,29)18-7-5-16(6-8-18)21(27)24(2)3/h4-9,14,17H,10-13H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide?
N,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 427.53 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 656159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).