(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide

C20H27ClN6O3S2 — CID 41190354

IUPAC(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1nnnn1C1CCCC1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C20H27ClN6O3S2/c1-14(31-20-23-24-25-27(20)15-7-3-4-8-15)19(28)22-18-13-16(9-10-17(18)21)32(29,30)26-11-5-2-6-12-26/h9-10,13-15H,2-8,11-12H2,1H3,(H,22,28)/t14-/m1/s1
InChIKeyLUXPCVMHALLNCP-CQSZACIVSA-N
MW499.06 g/mol
LogP3.74
Rot. Bonds7

About (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide

(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 41190354) has the molecular formula C20H27ClN6O3S2 and a molecular weight of 499.06 g/mol. Its IUPAC name is (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide
PubChem CID41190354
Molecular FormulaC20H27ClN6O3S2
Molecular Weight499.06 g/mol
Exact Mass498.13
IUPAC Name(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1nnnn1C1CCCC1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C20H27ClN6O3S2/c1-14(31-20-23-24-25-27(20)15-7-3-4-8-15)19(28)22-18-13-16(9-10-17(18)21)32(29,30)26-11-5-2-6-12-26/h9-10,13-15H,2-8,11-12H2,1H3,(H,22,28)/t14-/m1/s1
InChIKeyLUXPCVMHALLNCP-CQSZACIVSA-N
XLogP3.74
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.06
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 25437973
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2,5-dichlorophenyl)propanamide
CID 46639260
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 17443656
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,3-dichlorophenyl)propanamide
CID 51245048
(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40939172
(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 26193223
N-(3-chloro-4-methoxyphenyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 24519135
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(2,4-difluorophenyl)propanamide
CID 51244912
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide
CID 40810012
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 51258636
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
CID 43034765
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41272511

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide (CID 41190354) is (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide is C[C@@H](Sc1nnnn1C1CCCC1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is LUXPCVMHALLNCP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27ClN6O3S2/c1-14(31-20-23-24-25-27(20)15-7-3-4-8-15)19(28)22-18-13-16(9-10-17(18)21)32(29,30)26-11-5-2-6-12-26/h9-10,13-15H,2-8,11-12H2,1H3,(H,22,28)/t14-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide?
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 499.06 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 41190354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).