(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide

C19H26N4O3S2 — CID 40961682

IUPAC(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide
SMILESCN(C(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)C1CCCCC1
InChIInChI=1S/C19H26N4O3S2/c1-22(15-8-3-2-4-9-15)19(24)14-7-6-12-23(13-14)28(25,26)17-11-5-10-16-18(17)21-27-20-16/h5,10-11,14-15H,2-4,6-9,12-13H2,1H3/t14-/m0/s1
InChIKeyUNYWKSUWVMJRMN-AWEZNQCLSA-N
MW422.58 g/mol
LogP2.88
Rot. Bonds4

About (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide

(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide (PubChem CID 40961682) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide
PubChem CID40961682
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Name(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide
SMILESCN(C(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)C1CCCCC1
InChIInChI=1S/C19H26N4O3S2/c1-22(15-8-3-2-4-9-15)19(24)14-7-6-12-23(13-14)28(25,26)17-11-5-10-16-18(17)21-27-20-16/h5,10-11,14-15H,2-4,6-9,12-13H2,1H3/t14-/m0/s1
InChIKeyUNYWKSUWVMJRMN-AWEZNQCLSA-N
XLogP2.88
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide
CID 40947318
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 41087760
[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 124771846
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 15994845
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 40917115
1-(benzenesulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide
CID 134025371
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 40502137
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 42534127
(2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 96565113
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 42582764
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]piperidine-3-carboxamide
CID 40917236
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-amine
CID 102977572

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide (CID 40961682) is (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide is CN(C(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)C1CCCCC1.
What is the InChIKey of (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide?
The InChIKey is UNYWKSUWVMJRMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-22(15-8-3-2-4-9-15)19(24)14-7-6-12-23(13-14)28(25,26)17-11-5-10-16-18(17)21-27-20-16/h5,10-11,14-15H,2-4,6-9,12-13H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide?
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide has a molecular weight of 422.58 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 40961682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).