N-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

C19H19N3O3S — CID 53310121

IUPACN-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccc3ncc(NCC4CC4)cc3c(=O)c2c1
InChIInChI=1S/C19H19N3O3S/c1-26(24,25)22-14-6-4-13-5-7-18-17(19(23)16(13)8-14)9-15(11-21-18)20-10-12-2-3-12/h4-9,11-12,20,22H,2-3,10H2,1H3
InChIKeyBUMUSMORDMSEBJ-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.94
Rot. Bonds5

About N-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

N-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (PubChem CID 53310121) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
PubChem CID53310121
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC NameN-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccc3ncc(NCC4CC4)cc3c(=O)c2c1
InChIInChI=1S/C19H19N3O3S/c1-26(24,25)22-14-6-4-13-5-7-18-17(19(23)16(13)8-14)9-15(11-21-18)20-10-12-2-3-12/h4-9,11-12,20,22H,2-3,10H2,1H3
InChIKeyBUMUSMORDMSEBJ-UHFFFAOYSA-N
XLogP2.94
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl)methanesulfonamide
CID 15980822
N-(5-oxo-3-phenyl-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl)methanesulfonamide
CID 15981007
N-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 15981105
N-[5-(2-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 15981106
N-(2-oxo-5-pyridin-4-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 15981107
N-(2-oxo-5-pyridin-3-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 15981108
N-[5-(3-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 15981110
N-[2-oxo-5-(1,2-thiazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 15981179
N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 15981180
N-[3-(4-isopropylpiperazin-1-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]methanesulfonamide
CID 16035632
N-(5-morpholin-4-yl-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 16035634
N-(4-tert-butylphenyl)-4-(3-(methylsulfonamido)pyridin-2-yl)benzamide
CID 44416972

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The IUPAC name of N-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (CID 53310121) is N-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide.
What is the SMILES notation for N-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The canonical SMILES for N-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2ccc3ncc(NCC4CC4)cc3c(=O)c2c1.
What is the InChIKey of N-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The InChIKey is BUMUSMORDMSEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-26(24,25)22-14-6-4-13-5-7-18-17(19(23)16(13)8-14)9-15(11-21-18)20-10-12-2-3-12/h4-9,11-12,20,22H,2-3,10H2,1H3.
What are the key properties of N-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
N-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide has a molecular weight of 369.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide is sourced from PubChem (CID 53310121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).