N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide

C22H26ClN5O3S — CID 50787431

IUPACN-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
SMILESCCCn1nnc2cc(S(=O)(=O)N3CCCCC3C(=O)Nc3cc(Cl)ccc3C)ccc21
InChIInChI=1S/C22H26ClN5O3S/c1-3-11-27-20-10-9-17(14-19(20)25-26-27)32(30,31)28-12-5-4-6-21(28)22(29)24-18-13-16(23)8-7-15(18)2/h7-10,13-14,21H,3-6,11-12H2,1-2H3,(H,24,29)
InChIKeyRYWDYLJPPPSOGT-UHFFFAOYSA-N
MW476.00 g/mol
LogP3.99
Rot. Bonds6

About N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide

N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide (PubChem CID 50787431) has the molecular formula C22H26ClN5O3S and a molecular weight of 476.00 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
PubChem CID50787431
Molecular FormulaC22H26ClN5O3S
Molecular Weight476.00 g/mol
Exact Mass475.14
IUPAC NameN-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
SMILESCCCn1nnc2cc(S(=O)(=O)N3CCCCC3C(=O)Nc3cc(Cl)ccc3C)ccc21
InChIInChI=1S/C22H26ClN5O3S/c1-3-11-27-20-10-9-17(14-19(20)25-26-27)32(30,31)28-12-5-4-6-21(28)22(29)24-18-13-16(23)8-7-15(18)2/h7-10,13-14,21H,3-6,11-12H2,1-2H3,(H,24,29)
InChIKeyRYWDYLJPPPSOGT-UHFFFAOYSA-N
XLogP3.99
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 92890332
N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 46330249
N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 50787612
(2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 92890308
(2R)-N-(3-methoxyphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 92890327
N-[(5-methylfuran-2-yl)methyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 46330248
N-[(2-methoxyphenyl)methyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 50787355
N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
CID 50787443
(2S)-N-(5-chloro-2-methylphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 8927392
ethyl 4-[(2R)-2-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052662
1-(4-chlorophenyl)sulfonyl-N-(2-methylphenyl)piperidine-2-carboxamide
CID 50762317
(3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92871219

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide (CID 50787431) is N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide is CCCn1nnc2cc(S(=O)(=O)N3CCCCC3C(=O)Nc3cc(Cl)ccc3C)ccc21.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide?
The InChIKey is RYWDYLJPPPSOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3S/c1-3-11-27-20-10-9-17(14-19(20)25-26-27)32(30,31)28-12-5-4-6-21(28)22(29)24-18-13-16(23)8-7-15(18)2/h7-10,13-14,21H,3-6,11-12H2,1-2H3,(H,24,29).
What are the key properties of N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide?
N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide has a molecular weight of 476.00 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 50787431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).