N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide

C17H20N3O5S2+ — CID 8603434

IUPACN-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=[NH+]CCC3)c2)cc1
InChIInChI=1S/C17H19N3O5S2/c1-25-14-7-9-15(10-8-14)26(21,22)19-13-4-2-5-16(12-13)27(23,24)20-17-6-3-11-18-17/h2,4-5,7-10,12,19H,3,6,11H2,1H3,(H,18,20)/p+1
InChIKeyCUAXBQOBBBQVRN-UHFFFAOYSA-O
MW410.50 g/mol
LogP0.05
Rot. Bonds6

About N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide

N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide (PubChem CID 8603434) has the molecular formula C17H20N3O5S2+ and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide
PubChem CID8603434
Molecular FormulaC17H20N3O5S2+
Molecular Weight410.50 g/mol
Exact Mass410.08
IUPAC NameN-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=[NH+]CCC3)c2)cc1
InChIInChI=1S/C17H19N3O5S2/c1-25-14-7-9-15(10-8-14)26(21,22)19-13-4-2-5-16(12-13)27(23,24)20-17-6-3-11-18-17/h2,4-5,7-10,12,19H,3,6,11H2,1H3,(H,18,20)/p+1
InChIKeyCUAXBQOBBBQVRN-UHFFFAOYSA-O
XLogP0.05
TPSA115.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea
CID 9452295
4-methoxy-N-phenylbenzenesulfonamide
CID 835273
4-methoxy-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 836468
(4-methoxyphenyl)sulfonyl-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]azanide
CID 4749902
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
N-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-4-fluorobenzamide
CID 7986670
3-methoxy-N-(3-methylphenyl)benzenesulfonamide
CID 889782
4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 819759
N-(9H-fluoren-2-yl)-4-methoxybenzenesulfonamide
CID 3775987
N-(4-anilinophenyl)-4-methoxybenzenesulfonamide
CID 1011074
3-N-(3-methoxyphenyl)benzene-1,3-disulfonamide
CID 31064512
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide
CID 16926329

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide (CID 8603434) is N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=[NH+]CCC3)c2)cc1.
What is the InChIKey of N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is CUAXBQOBBBQVRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3O5S2/c1-25-14-7-9-15(10-8-14)26(21,22)19-13-4-2-5-16(12-13)27(23,24)20-17-6-3-11-18-17/h2,4-5,7-10,12,19H,3,6,11H2,1H3,(H,18,20)/p+1.
What are the key properties of N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide?
N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 410.50 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 8603434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).