N-cyclobutyl-N-(3-hydroxypropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide

C13H17N3O3S2 — CID 102847607

IUPACN-cyclobutyl-N-(3-hydroxypropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESO=S(=O)(c1cccc2c1N=S=N2)N(CCCO)C1CCC1
InChIInChI=1S/C13H17N3O3S2/c17-9-3-8-16(10-4-1-5-10)21(18,19)12-7-2-6-11-13(12)15-20-14-11/h2,6-7,10,17H,1,3-5,8-9H2
InChIKeyWSVUHJVDGRKSEU-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.34
Rot. Bonds6

About N-cyclobutyl-N-(3-hydroxypropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide

N-cyclobutyl-N-(3-hydroxypropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (PubChem CID 102847607) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-cyclobutyl-N-(3-hydroxypropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.

Molecular Properties

Compound NameN-cyclobutyl-N-(3-hydroxypropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
PubChem CID102847607
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC NameN-cyclobutyl-N-(3-hydroxypropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESO=S(=O)(c1cccc2c1N=S=N2)N(CCCO)C1CCC1
InChIInChI=1S/C13H17N3O3S2/c17-9-3-8-16(10-4-1-5-10)21(18,19)12-7-2-6-11-13(12)15-20-14-11/h2,6-7,10,17H,1,3-5,8-9H2
InChIKeyWSVUHJVDGRKSEU-UHFFFAOYSA-N
XLogP2.34
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-cyclobutyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 102847463
2-cyano-N-cyclobutyl-N-(3-hydroxypropyl)pyridine-3-sulfonamide
CID 106546859
3-[cyclobutyl(3-hydroxypropyl)sulfamoyl]thiophene-2-carboxylic acid
CID 102860892
N-cyclobutyl-N-(3-hydroxypropyl)-2-methylpyrazole-3-sulfonamide
CID 102847530
N-(2-bromoethyl)-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 80669105
N-ethyl-N-(pyrrolidin-2-ylmethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 106608086
N-cyclobutyl-N-(3-hydroxypropyl)-3-methoxybenzenesulfonamide
CID 102867487
4-(aminomethyl)-2-chloro-N-cyclobutyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 102861360
N-cyclobutyl-N-(3-hydroxypropyl)-1-phenylmethanesulfonamide
CID 102847511
N-(2-chloroethyl)-N-cyclobutylnaphthalene-1-sulfonamide
CID 102873634
2,3-dichloro-N-cyclopropyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577659
2-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide
CID 102862565

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-(3-hydroxypropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The IUPAC name of N-cyclobutyl-N-(3-hydroxypropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (CID 102847607) is N-cyclobutyl-N-(3-hydroxypropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.
What is the SMILES notation for N-cyclobutyl-N-(3-hydroxypropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The canonical SMILES for N-cyclobutyl-N-(3-hydroxypropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is O=S(=O)(c1cccc2c1N=S=N2)N(CCCO)C1CCC1.
What is the InChIKey of N-cyclobutyl-N-(3-hydroxypropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The InChIKey is WSVUHJVDGRKSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c17-9-3-8-16(10-4-1-5-10)21(18,19)12-7-2-6-11-13(12)15-20-14-11/h2,6-7,10,17H,1,3-5,8-9H2.
What are the key properties of N-cyclobutyl-N-(3-hydroxypropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
N-cyclobutyl-N-(3-hydroxypropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide has a molecular weight of 327.43 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-(3-hydroxypropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is sourced from PubChem (CID 102847607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).