N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

C20H22ClN3O4S2 — CID 170063649

IUPACN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
SMILESCC1Sc2ccc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc2NC1O
InChIInChI=1S/C20H22ClN3O4S2/c1-12-19(25)23-16-10-13(4-7-17(16)29-12)20(26)22-14-5-6-15(21)18(11-14)30(27,28)24-8-2-3-9-24/h4-7,10-12,19,23,25H,2-3,8-9H2,1H3,(H,22,26)
InChIKeyBDTVRRSZJAGSRS-UHFFFAOYSA-N
MW468.00 g/mol
LogP3.60
Rot. Bonds4

About N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide (PubChem CID 170063649) has the molecular formula C20H22ClN3O4S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
PubChem CID170063649
Molecular FormulaC20H22ClN3O4S2
Molecular Weight468.00 g/mol
Exact Mass467.07
IUPAC NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
SMILESCC1Sc2ccc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc2NC1O
InChIInChI=1S/C20H22ClN3O4S2/c1-12-19(25)23-16-10-13(4-7-17(16)29-12)20(26)22-14-5-6-15(21)18(11-14)30(27,28)24-8-2-3-9-24/h4-7,10-12,19,23,25H,2-3,8-9H2,1H3,(H,22,26)
InChIKeyBDTVRRSZJAGSRS-UHFFFAOYSA-N
XLogP3.60
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 162521067
4-chloro-N-(4-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704875
N-(4-acetamidophenyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2583012
3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 26679596
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139
4-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 100529582
4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 30857697
4-chloro-N-(3,5-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2683305
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704617
N-(3-chloro-4-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059846
4-chloro-N-(3,4-diethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 42090593
3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide
CID 29331286

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide (CID 170063649) is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide is CC1Sc2ccc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc2NC1O.
What is the InChIKey of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide?
The InChIKey is BDTVRRSZJAGSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S2/c1-12-19(25)23-16-10-13(4-7-17(16)29-12)20(26)22-14-5-6-15(21)18(11-14)30(27,28)24-8-2-3-9-24/h4-7,10-12,19,23,25H,2-3,8-9H2,1H3,(H,22,26).
What are the key properties of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide?
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide has a molecular weight of 468.00 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 170063649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).