N-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide

C18H21N5O2S2 — CID 118109394

IUPACN-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#CN(c1nccs1)S(=O)(=O)c1ccc(NCC23CCCN2CCC3)cc1
InChIInChI=1S/C18H21N5O2S2/c19-14-23(17-20-9-12-26-17)27(24,25)16-5-3-15(4-6-16)21-13-18-7-1-10-22(18)11-2-8-18/h3-6,9,12,21H,1-2,7-8,10-11,13H2
InChIKeyWJXUZSLNQXRTAR-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.86
Rot. Bonds6

About N-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide

N-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 118109394) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID118109394
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC NameN-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#CN(c1nccs1)S(=O)(=O)c1ccc(NCC23CCCN2CCC3)cc1
InChIInChI=1S/C18H21N5O2S2/c19-14-23(17-20-9-12-26-17)27(24,25)16-5-3-15(4-6-16)21-13-18-7-1-10-22(18)11-2-8-18/h3-6,9,12,21H,1-2,7-8,10-11,13H2
InChIKeyWJXUZSLNQXRTAR-UHFFFAOYSA-N
XLogP2.86
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118112312
N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline
CID 10515564
3-cyano-4-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109136
3-cyano-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109138
4-[[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methylamino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109109
N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
CID 118109023
5-cyano-4-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide
CID 140761473
4-(difluoromethylsulfonyl)-N-[(4-piperidin-1-yloxan-4-yl)methyl]aniline
CID 133345973
2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile
CID 10490308
5-piperidin-1-ylsulfonyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]pyridin-2-amine
CID 78871067
4-ethyl-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 110723412
N-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118121100

Frequently Asked Questions

What is the IUPAC name of N-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of N-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 118109394) is N-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for N-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#CN(c1nccs1)S(=O)(=O)c1ccc(NCC23CCCN2CCC3)cc1.
What is the InChIKey of N-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is WJXUZSLNQXRTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c19-14-23(17-20-9-12-26-17)27(24,25)16-5-3-15(4-6-16)21-13-18-7-1-10-22(18)11-2-8-18/h3-6,9,12,21H,1-2,7-8,10-11,13H2.
What are the key properties of N-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
N-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 403.53 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 118109394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).