N-cyclopropyl-4-[[1-(furan-2-carbonyl)-2,3,6,7-tetrahydroazepin-4-yl]methylsulfonyl]benzenesulfonamide

C21H24N2O6S2 — CID 130460936

IUPACN-cyclopropyl-4-[[1-(furan-2-carbonyl)-2,3,6,7-tetrahydroazepin-4-yl]methylsulfonyl]benzenesulfonamide
SMILESO=C(c1ccco1)N1CCC=C(CS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1
InChIInChI=1S/C21H24N2O6S2/c24-21(20-4-2-14-29-20)23-12-1-3-16(11-13-23)15-30(25,26)18-7-9-19(10-8-18)31(27,28)22-17-5-6-17/h2-4,7-10,14,17,22H,1,5-6,11-13,15H2
InChIKeyQRKJOCVEFGCPTI-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.36
Rot. Bonds7

About N-cyclopropyl-4-[[1-(furan-2-carbonyl)-2,3,6,7-tetrahydroazepin-4-yl]methylsulfonyl]benzenesulfonamide

N-cyclopropyl-4-[[1-(furan-2-carbonyl)-2,3,6,7-tetrahydroazepin-4-yl]methylsulfonyl]benzenesulfonamide (PubChem CID 130460936) has the molecular formula C21H24N2O6S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-cyclopropyl-4-[[1-(furan-2-carbonyl)-2,3,6,7-tetrahydroazepin-4-yl]methylsulfonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[1-(furan-2-carbonyl)-2,3,6,7-tetrahydroazepin-4-yl]methylsulfonyl]benzenesulfonamide
PubChem CID130460936
Molecular FormulaC21H24N2O6S2
Molecular Weight464.57 g/mol
Exact Mass464.11
IUPAC NameN-cyclopropyl-4-[[1-(furan-2-carbonyl)-2,3,6,7-tetrahydroazepin-4-yl]methylsulfonyl]benzenesulfonamide
SMILESO=C(c1ccco1)N1CCC=C(CS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1
InChIInChI=1S/C21H24N2O6S2/c24-21(20-4-2-14-29-20)23-12-1-3-16(11-13-23)15-30(25,26)18-7-9-19(10-8-18)31(27,28)22-17-5-6-17/h2-4,7-10,14,17,22H,1,5-6,11-13,15H2
InChIKeyQRKJOCVEFGCPTI-UHFFFAOYSA-N
XLogP2.36
TPSA113.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[1-(furan-2-carbonyl)piperidin-4-yl]pyridine-3-sulfonamide
CID 24627279
N-[1-(furan-2-carbonyl)piperidin-4-yl]-1-phenylmethanesulfonamide
CID 110820123
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 46656593
N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 71846455
(4-cyclopropylidenepiperidin-1-yl)-(furan-2-yl)methanone
CID 121184150
1-cyclopropyl-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]urea
CID 112994619
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 113073111
4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 34472481
N-[4-(butylsulfamoyl)phenyl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 17081720
1-(furan-2-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 6497474
(E)-3-[4-(ethylsulfamoyl)phenyl]-N-[1-(furan-2-carbonyl)piperidin-4-yl]prop-2-enamide
CID 55678336
1-(furan-2-carbonyl)-N-(4-hydroxycyclohexyl)piperidine-4-carboxamide
CID 17447551

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[1-(furan-2-carbonyl)-2,3,6,7-tetrahydroazepin-4-yl]methylsulfonyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-[[1-(furan-2-carbonyl)-2,3,6,7-tetrahydroazepin-4-yl]methylsulfonyl]benzenesulfonamide (CID 130460936) is N-cyclopropyl-4-[[1-(furan-2-carbonyl)-2,3,6,7-tetrahydroazepin-4-yl]methylsulfonyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-[[1-(furan-2-carbonyl)-2,3,6,7-tetrahydroazepin-4-yl]methylsulfonyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-[[1-(furan-2-carbonyl)-2,3,6,7-tetrahydroazepin-4-yl]methylsulfonyl]benzenesulfonamide is O=C(c1ccco1)N1CCC=C(CS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1.
What is the InChIKey of N-cyclopropyl-4-[[1-(furan-2-carbonyl)-2,3,6,7-tetrahydroazepin-4-yl]methylsulfonyl]benzenesulfonamide?
The InChIKey is QRKJOCVEFGCPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S2/c24-21(20-4-2-14-29-20)23-12-1-3-16(11-13-23)15-30(25,26)18-7-9-19(10-8-18)31(27,28)22-17-5-6-17/h2-4,7-10,14,17,22H,1,5-6,11-13,15H2.
What are the key properties of N-cyclopropyl-4-[[1-(furan-2-carbonyl)-2,3,6,7-tetrahydroazepin-4-yl]methylsulfonyl]benzenesulfonamide?
N-cyclopropyl-4-[[1-(furan-2-carbonyl)-2,3,6,7-tetrahydroazepin-4-yl]methylsulfonyl]benzenesulfonamide has a molecular weight of 464.57 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[1-(furan-2-carbonyl)-2,3,6,7-tetrahydroazepin-4-yl]methylsulfonyl]benzenesulfonamide is sourced from PubChem (CID 130460936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).