N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide

C20H31N5O3S — CID 50787612

IUPACN-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
SMILESCCCn1nnc2cc(S(=O)(=O)N3CCCCC3C(=O)NCCC(C)C)ccc21
InChIInChI=1S/C20H31N5O3S/c1-4-12-24-18-9-8-16(14-17(18)22-23-24)29(27,28)25-13-6-5-7-19(25)20(26)21-11-10-15(2)3/h8-9,14-15,19H,4-7,10-13H2,1-3H3,(H,21,26)
InChIKeyXUICLQJAVLDPEF-UHFFFAOYSA-N
MW421.57 g/mol
LogP2.55
Rot. Bonds8

About N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide

N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide (PubChem CID 50787612) has the molecular formula C20H31N5O3S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
PubChem CID50787612
Molecular FormulaC20H31N5O3S
Molecular Weight421.57 g/mol
Exact Mass421.21
IUPAC NameN-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
SMILESCCCn1nnc2cc(S(=O)(=O)N3CCCCC3C(=O)NCCC(C)C)ccc21
InChIInChI=1S/C20H31N5O3S/c1-4-12-24-18-9-8-16(14-17(18)22-23-24)29(27,28)25-13-6-5-7-19(25)20(26)21-11-10-15(2)3/h8-9,14-15,19H,4-7,10-13H2,1-3H3,(H,21,26)
InChIKeyXUICLQJAVLDPEF-UHFFFAOYSA-N
XLogP2.55
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 46330249
N-[(5-methylfuran-2-yl)methyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 46330248
(2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 92890332
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
N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 50787431
(2R)-N-(3-methoxyphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 92890327
(3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92890058
N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 46330210
N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 50787447
(2R)-N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 92890289
N-[(4-fluorophenyl)methyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 50787630

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide?
The IUPAC name of N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide (CID 50787612) is N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide is CCCn1nnc2cc(S(=O)(=O)N3CCCCC3C(=O)NCCC(C)C)ccc21.
What is the InChIKey of N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide?
The InChIKey is XUICLQJAVLDPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3S/c1-4-12-24-18-9-8-16(14-17(18)22-23-24)29(27,28)25-13-6-5-7-19(25)20(26)21-11-10-15(2)3/h8-9,14-15,19H,4-7,10-13H2,1-3H3,(H,21,26).
What are the key properties of N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide?
N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 50787612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).