N-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

C17H20N4O3S — CID 126778091

IUPACN-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESO=C1CCCc2cc(S(=O)(=O)Nc3cnn(CC4CC4)c3)ccc2N1
InChIInChI=1S/C17H20N4O3S/c22-17-3-1-2-13-8-15(6-7-16(13)19-17)25(23,24)20-14-9-18-21(11-14)10-12-4-5-12/h6-9,11-12,20H,1-5,10H2,(H,19,22)
InChIKeyVSZWENMNAOJWJU-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.37
Rot. Bonds5

About N-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

N-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 126778091) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID126778091
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC NameN-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESO=C1CCCc2cc(S(=O)(=O)Nc3cnn(CC4CC4)c3)ccc2N1
InChIInChI=1S/C17H20N4O3S/c22-17-3-1-2-13-8-15(6-7-16(13)19-17)25(23,24)20-14-9-18-21(11-14)10-12-4-5-12/h6-9,11-12,20H,1-5,10H2,(H,19,22)
InChIKeyVSZWENMNAOJWJU-UHFFFAOYSA-N
XLogP2.37
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyclopropylpyrimidin-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 166190507
N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 154858337
N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 127279830
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 90622479
N-cyclooctyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20927826
N-(3,5-dimethoxyphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20927827
N-(2-cyclobutylpyrimidin-5-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 154876444
2-oxo-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106730
2-oxo-N-propyl-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106789
N-(2,6-dimethylphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20927828
N-[(1-ethylpiperidin-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 47092431
4-methoxy-3-methyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 90622401

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of N-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 126778091) is N-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.
What is the SMILES notation for N-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for N-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is O=C1CCCc2cc(S(=O)(=O)Nc3cnn(CC4CC4)c3)ccc2N1.
What is the InChIKey of N-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is VSZWENMNAOJWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c22-17-3-1-2-13-8-15(6-7-16(13)19-17)25(23,24)20-14-9-18-21(11-14)10-12-4-5-12/h6-9,11-12,20H,1-5,10H2,(H,19,22).
What are the key properties of N-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 360.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 126778091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).