N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide

C13H18N4O4S3 — CID 48737430

IUPACN-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)S(C)(=O)=O
InChIInChI=1S/C13H18N4O4S3/c1-16(23(2,18)19)10-6-8-17(9-7-10)24(20,21)12-5-3-4-11-13(12)15-22-14-11/h3-5,10H,6-9H2,1-2H3
InChIKeyBXWBBPJREVBGMW-UHFFFAOYSA-N
MW390.51 g/mol
LogP0.74
Rot. Bonds4

About N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide

N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide (PubChem CID 48737430) has the molecular formula C13H18N4O4S3 and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
PubChem CID48737430
Molecular FormulaC13H18N4O4S3
Molecular Weight390.51 g/mol
Exact Mass390.05
IUPAC NameN-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)S(C)(=O)=O
InChIInChI=1S/C13H18N4O4S3/c1-16(23(2,18)19)10-6-8-17(9-7-10)24(20,21)12-5-3-4-11-13(12)15-22-14-11/h3-5,10H,6-9H2,1-2H3
InChIKeyBXWBBPJREVBGMW-UHFFFAOYSA-N
XLogP0.74
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
4-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 22585591
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-phenylmethanone
CID 55488622
4-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 167882512
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine
CID 103976004
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 63263791
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N,N-bis(2-methylpropyl)piperidine-4-carboxamide
CID 5322968
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
4-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 121197780
trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol
CID 155959795

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide (CID 48737430) is N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide is CN(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)S(C)(=O)=O.
What is the InChIKey of N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide?
The InChIKey is BXWBBPJREVBGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4S3/c1-16(23(2,18)19)10-6-8-17(9-7-10)24(20,21)12-5-3-4-11-13(12)15-22-14-11/h3-5,10H,6-9H2,1-2H3.
What are the key properties of N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide?
N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 390.51 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 48737430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).